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C.I. Solvent Blue 79(CAS No. 64553-79-3)

Identification and Related Records

【Name】
C.I. Solvent Blue 79
【CAS Registry number】
64553-79-3
【Synonyms】
FlussigBlue 672
Solvent Blue 79
Sudan Blue B
【Molecular Formula】
C9H8N2O2S (Products with the same molecular formula)
【Molecular Weight】
0
【Inchi】
InChI=1S/C9H8N2O2S/c10-8(12)5-11-9(13)6-3-1-2-4-7(6)14-11/h1-4H,5H2,(H2,10,12)
【Canonical SMILES】
C1=CC=C2C(=C1)C(=O)N(S2)CC(=O)N

Chemical and Physical Properties

【Computed Properties】
Molecular Weight:208.23702 [g/mol]
Molecular Formula:C9H8N2O2S
XLogP3-AA:0.4
H-Bond Donor:1
H-Bond Acceptor:3
Rotatable Bond Count:2
Tautomer Count:3
Exact Mass:208.030648
MonoIsotopic Mass:208.030648
Topological Polar Surface Area:88.7
Heavy Atom Count:14
Formal Charge:0
Complexity:270
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:2
Feature 3D Donor Count:1
Feature 3D Ring Count:2
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:12

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