Molecule

ID:13903

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅NO₃
Molecular Mass
221.2524
Exact Mass
221.10519335
Charge
0
InChI
InChI=1S/C12H15NO3/c14-10-6-11(12(15)16)13(8-10)7-9-4-2-1-3-5-9/h1-5,10-11,14H,6-8H2,(H,15,16)
InChIKey
OLILHOGNIHPBCP-UHFFFAOYSA-N
Canonic Smiles
OC1CN(C(C1)C(=O)O)Cc1ccccc1
Isomeric Smiles
N1(C(CC(C1)O)C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.1151361
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8355566
LogD (pH = 7.4)
-1.9054837
Log P
-1.8367276
Molar Refractivity
59.2895
Polarizability
23.312313
Polar Surface Area
60.77
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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