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NSC115815,18354-41-1, 5-acetyl-5-methyl-2-phenyl-1,3-oxazol-4-one,Cano

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摘 要:NSC115815,18354-41-1, 5-acetyl-5-methyl-2-phenyl-1,3-oxazol-4-one,Canonical SMILES: CC(=O)C1(C(=O)N=C(O1)C2=CC=CC=C2)C,InChI: InChI=1/C12H11NO3/c1-8(14)12(2)11(15)13-10(16-12)9-6-4-3-5-7-9/h3-7H,,1-2H3,Molecular Weight217.22064 [g/mol]Molecular Formu
[Synonyms]
NSC115815
18354-41-1

[Structure]
NSC115815,18354-41-1, 5-acetyl-5-methyl-2-phenyl-1,3-oxazol-4-one,Cano

[ Properties Computed from Structure]
Molecular Weight217.22064 [g/mol]
Molecular FormulaC12H11NO3
XLogP1.4
H-Bond Donor0
H-Bond Acceptor3
Rotatable Bond Count2
Tautomer Count2
Exact Mass217.073893
MonoIsotopic Mass217.073893
Topological Polar Surface Area55.7
Heavy Atom Count16
Formal Charge0
Complexity355
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count1
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 5-acetyl-5-methyl-2-phenyl-1,3-oxazol-4-one
Canonical SMILES: CC(=O)C1(C(=O)N=C(O1)C2=CC=CC=C2)C
InChI: InChI=1/C12H11NO3/c1-8(14)12(2)11(15)13-10(16-12)9-6-4-3-5-7-9/h3-7H,
1-2H3

 
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