Free Chemical Databases
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[Synonyms]
NSC201785
[Structure]
[ Properties Computed from Structure]
Molecular Weight 351.31292 [g/mol] Molecular Formula C18H13N3O5 XLogP 2.9 H-Bond Donor 1 H-Bond Acceptor 6 Rotatable Bond Count 3 Tautomer Count 2 Exact Mass 351.085521 MonoIsotopic Mass 351.085521 Topological Polar Surface Area 111 Heavy Atom Count 26 Formal Charge 0 Complexity 644 Isotope Atom Count 0 Defined Atom StereoCenter Count 0 Undefined Atom StereoCenter Count 0 Defined Bond StereoCenter Count 0 Undefined Bond StereoCenter Count 1 Covalently-Bonded Unit Count 1
[ Descriptors Computed from Structure]
IUPAC Name: N-[4-[[2-(3-nitrophenyl)-5-oxo-1,
3-oxazol-4-ylidene]methyl]phenyl]acetamide
Canonical SMILES: CC(=O)NC1=CC=C(C=C1)C=C2C(=O)OC(=N2)C3=CC(=CC=C3)[N+](=O)[O-]
InChI: InChI=1/C18H13N3O5/c1-11(22)19-14-7-5-12(6-8-14)9-16-18(23)26-17(20-16)
13-3-2-4-15(10-13)21(24)25/h2-10H,1H3,(H,19,22)/f/h19H
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