4-AMINO-3-[(4-AMINOPHENYL)AZO]-5-HYDROXYNAPHTHALENE-2,7-DISULPHONIC ACID

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

Structure

InChI Key BSFBAYPKFNQEEM-UHFFFAOYSA-N
Smiles O=S(=O)(O)C=1C=C(O)C=2C(C1)=CC(=C(N=NC3=CC=C(N)C=C3)C2N)S(=O)(=O)O
InChI
InChI=1/C16H14N4O7S2/c17-9-1-3-10(4-2-9)19-20-16-13(29(25,26)27)6-8-5-11(28(22,23)24)7-12(21)14(8)15(16)18/h1-7,21H,17-18H2,(H,22,23,24)(H,25,26,27)

Physicochemical Descriptors

Property Name Value
Molecular Formula C16H14N4O7S2
Molecular Weight 438.03
AlogP 2.62
Hydrogen Bond Acceptor 9.0
Hydrogen Bond Donor 5.0
Number of Rotational Bond 4.0
Polar Surface Area 205.73
Heavy Atoms 29.0

Cross References

Resources Reference
CAS NUMBER 85204-15-5
NORMAN SUSDAT
PubChem 3020530
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