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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3182179
CHEMBL3182179
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H9N

Additional synonyms for CHEMBL3182179 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(N)c1
Standard InChI InChI=1S/C7H9N/c1-6-3-2-4-7(8)5-6/h2-5H,8H2,1H3
Standard InChI Key JJYPMNFTHPTTDI-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL3182179

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
107.2 107.0735 1.58 0 26.02 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.72 1.55 1.55 1 8 0.5

Structural Alerts

There are 3 structural alerts for CHEMBL3182179. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JJYPMNFTHPTTDI-UHFFFAOYSA-N
PubChem SID: 144208463 SID: 144210885

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3182179



ACToR 108-44-1
Brenda 44389 198272 69586 91511
ChemicalBook CB4277541
eMolecules 510642
EPA CompTox Dashboard DTXSID1026792
FDA SRS 006FKQ96T3
IBM Patent System F7EB88BB1702B6D0AF80615BDAD60FFF
Mcule MCULE-1279166450
MolPort MolPort-000-871-477
Nikkaji J3.249B
NMRShiftDB 20035462
PubChem 7934
PubChem: Thomson Pharma 14915969
SureChEMBL SCHEMBL11789
ZINC ZINC000003861040

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