Molecule

ID:121338

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂O₃
Molecular Mass
234.25116
Exact Mass
234.10044232
Charge
0
InChI
InChI=1S/C12H14N2O3/c15-11(16)10(8-4-2-1-3-5-8)14-12(17)13-9-6-7-9/h1-5,9-10H,6-7H2,(H,15,16)(H2,13,14,17)/t10-/m0/s1
InChIKey
WRVJRYBZXIWNKR-JTQLQIEISA-N
Canonic Smiles
O=C(N[C@@H](c1ccccc1)C(=O)O)NC1CC1
Isomeric Smiles
C(=O)(N[C@H](C(=O)O)c1ccccc1)NC1CC1
Calculated Properties
JChem
Acid pKa
3.8455813
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.6946901
LogD (pH = 7.4)
-2.2773597
Log P
0.9634955
Molar Refractivity
60.5897
Polarizability
23.540897
Polar Surface Area
78.43
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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