Caulibugulone E

HCID 2599

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Basic information

CAS: 662167-19-3
Standard SMILES: CN=C1C=C(N)c2ccncc2C1=O
InChIKey: DWAVIPRVWSUPLT-UHFFFAOYSA-N
Molecular formula: C10H9N3O
Average molar mass: 187.2 g/mol
Monoisotopic mass: 187.07456192

Names & identifiers

Preferred name: Caulibugulone E
IUPAC: 5-amino-7-methyliminoisoquinolin-8-one

Names & synonyms

Caulibugulone E662167-19-35-imino-7-(methylamino)isoquinolin-8(5H)-oneUPCMLD00WCaulibugE(7E)-5-amino-7-(methylimino)isoquinolin-8(7H)-oneCHEMBL507313SCHEMBL21963441DTXSID30274378NSC731587NSC-731587

Database identifiers

CAS: 662167-19-3
PubChem CID: 2599
DTXSID: DTXSID30274378
ChEMBL: CHEMBL507313
Nikkaji: J2.007.140K

Properties

Computed structural properties

XLogP: -0.4
Topological polar surface area: 68.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 0
Heavy atoms: 14
Formal charge: 0
Complexity: 319

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