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MLS000627007,IVK/9108731,SMR000299288,4-oxo-4-[(3-phenylpropyl)amino]-

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摘 要:MLS000627007,IVK/9108731,SMR000299288,4-oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid, (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid,Canonical SMILES: C1=CC=C(C=C1)CCCNC(=O)C=CC(=O)O,Isomeric SMILES: C1=CC=C(C=C1)CCCNC(=O)\C=C\C(=O)O,InChI: InChI
[Synonyms]
MLS000627007
IVK/9108731
SMR000299288
4-oxo-4-[(3-phenylpropyl)amino]-2-butenoic acid

[Structure]
MLS000627007,IVK/9108731,SMR000299288,4-oxo-4-[(3-phenylpropyl)amino]-

[ Properties Computed from Structure]
Molecular Weight233.2631 [g/mol]
Molecular FormulaC13H15NO3
XLogP1.6
H-Bond Donor2
H-Bond Acceptor3
Rotatable Bond Count6
Tautomer Count2
Exact Mass233.105193
MonoIsotopic Mass233.105193
Topological Polar Surface Area66.4
Heavy Atom Count17
Formal Charge0
Complexity280
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count1
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: (E)-4-oxo-4-(3-phenylpropylamino)but-2-enoic acid
Canonical SMILES: C1=CC=C(C=C1)CCCNC(=O)C=CC(=O)O
Isomeric SMILES: C1=CC=C(C=C1)CCCNC(=O)\C=C\C(=O)O
InChI: InChI=1/C13H15NO3/c15-12(8-9-13(16)17)14-10-4-7-11-5-2-1-3-6-11/h1-3,
5-6,8-9H,4,7,10H2,(H,14,15)(H,16,17)/b9-8+/f/h14,16H

 
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