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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1612004
CHEMBL1612004
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9NO

Additional synonyms for CHEMBL1612004 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N
Standard InChI InChI=1S/C7H9NO/c1-9-7-5-3-2-4-6(7)8/h2-5H,8H2,1H3
Standard InChI Key VMPITZXILSNTON-UHFFFAOYSA-N

Structural Alerts

There are no structural alerts for CHEMBL1612004

Alternate Forms of Compound in ChEMBL


CHEMBL1612004

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
123.2 123.0684 1.07 1 35.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.54 1.3 1.3 1 9 0.57

Compound Cross References

ChemSpider ChemSpider:VMPITZXILSNTON-UHFFFAOYSA-N
PubChem SID: 144208658 SID: 144210373 SID: 17388841

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1612004



ACToR 90-04-0 29191-52-4
eMolecules 477916
FDA SRS NUX042F201
IBM Patent System 1FB0EFD34BBE185130E4F91A7C7FD065
IBM Patents US5739298 US7531564 EP1140827A1 WO2007015824A2 US20070094852 EP0372922B1 US4975118 EP1363975A2 EP0245244A1 US20050143421 EP1031614A1 EP1816170A1 US7276516 WO2006007708A1 US7144692 EP2207062A2 WO2004012286A1 US6423713 US5586001 US4085146 US4010150 EP0232875A2 WO1998047882A1 US7009080 US5972048 EP0380000A2 EP2264105A1 EP1693426A1 US7115357 US20050124617 US20060111405 EP0667413A1 US4358591 EP1105413B1 EP0927164A1 US20100152211 EP1551410A2 WO2003060192A1 US5207801 WO1997030019A1 US20100105683 EP1839464A1 US20060052358 US20040237266 EP1528089B9 US7264920 US20040152740 EP0502278B1 US4977175 WO1988001509A1 US5659020 US4814507 US6159250 EP2082872A1 EP1904509A2 WO1996006099A1 US20080118404 EP0152860A2 EP0799260B1 US4255432 US7175975 US20070117818 WO2002102924A2 US5278241 WO2004018434A1 EP0902014A1 EP0633145B1 US5480977 US20050277072 EP0089061A2 WO2006108632A1 EP0023671A1 US20070099990 EP1144403A1 US20100219384 EP0455247B1 US6552077 US7235142 WO2004008554A2 WO2009010824A1 EP0168961A2 WO2000007993A1 US6555308 US3954801 EP1848786A1 EP0896533A2 US7354946 EP0819117A1 US3931216 US4333874 WO1999055679A1 US7635662 EP1284956A1 WO2006136402A1 US7531532 WO2007045573A1 WO2004083281A1 EP0282068B1 EP1031614B1 WO2006007700A1
KEGG Ligand C19191
Mcule MCULE-3688072774
MolPort MolPort-000-871-538
Nikkaji J3.551C
NMRShiftDB 10008621
PubChem 7000
PubChem: Thomson Pharma 14747591
SureChEMBL SCHEMBL14598
ZINC ZINC00404293

UniChem REST Service Call: https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/VMPITZXILSNTON-UHFFFAOYSA-N spacer
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