VIOLACEIN

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Keyword(s): Human Metabolites
Molecule Category Free-form
UNII QJH0DSQ3SG

Structure

InChI Key MEZISHIBCKLEDI-AQTBWJFISA-N
Smiles Oc1ccc2[nH]cc(C3=CC(/C(=O)N3)=C4/C(=O)Nc5ccccc45)c2c1
InChI
InChI=1S/C20H13N3O3/c24-10-5-6-15-12(7-10)14(9-21-15)17-8-13(19(25)23-17)18-11-3-1-2-4-16(11)22-20(18)26/h1-7,9,21,24H,8H2,(H,22,26)/b18-13-

Physicochemical Descriptors

Property Name Value
Molecular Formula C20H13N3O3
Molecular Weight 343.1
AlogP 3.65
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 1.0
Polar Surface Area 98.04
Heavy Atoms 26.0

Cross References

Resources Reference
CAS NUMBER 548-54-9
NORMAN SUSDAT
FDA SRS QJH0DSQ3SG
CONTENTS