Molecule

ID:131736

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-7-10-12(17)13-9(11(16)14-10)6-8-4-2-1-3-5-8/h1-5,9-10,15H,6-7H2,(H,13,17)(H,14,16)/t9-,10-/m0/s1
InChIKey
WIJKWEYCUNYTGY-UWVGGRQHSA-N
Canonic Smiles
OC[C@@H]1NC(=O)[C@@H](NC1=O)Cc1ccccc1
Isomeric Smiles
c1ccc(cc1)C[C@H]1C(=O)N[C@H](C(=O)N1)CO
Calculated Properties
JChem
Acid pKa
10.68975
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.4636241
LogD (pH = 7.4)
-0.463819
Log P
-0.4636216
Molar Refractivity
60.7575
Polarizability
23.719204
Polar Surface Area
78.43
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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