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2-(phenylmethylidene)butanamide,Canonical SMILES: CCC(=CC1=CC=CC=C1)C

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摘 要: 2-(phenylmethylidene)butanamide,Canonical SMILES: CCC(=CC1=CC=CC=C1)C(=O)N,InChI: InChI=1/C11H13NO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,12,,13)/f/h12H2,Molecular Weight175.22702 [g/mol]Molecular FormulaC11H13NOXLogP1.8H-Bond Donor1H-Bo
[Synonyms]

[Structure]
 2-(phenylmethylidene)butanamide,Canonical SMILES: CCC(=CC1=CC=CC=C1)C

[ Properties Computed from Structure]
Molecular Weight175.22702 [g/mol]
Molecular FormulaC11H13NO
XLogP1.8
H-Bond Donor1
H-Bond Acceptor1
Rotatable Bond Count3
Tautomer Count2
Exact Mass175.099714
MonoIsotopic Mass175.099714
Topological Polar Surface Area43.1
Heavy Atom Count13
Formal Charge0
Complexity202
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count1
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: 2-(phenylmethylidene)butanamide
Canonical SMILES: CCC(=CC1=CC=CC=C1)C(=O)N
InChI: InChI=1/C11H13NO/c1-2-10(11(12)13)8-9-6-4-3-5-7-9/h3-8H,2H2,1H3,(H2,12,
13)/f/h12H2

 
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