Molecule
ID:45887
General Information
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11(9-5-2-1-3-6-9)13-8-4-7-10(13)12(15)16/h1-3,5-6,10H,4,7-8H2,(H,15,16)
InChIKey
RQYKQWFHJOBBAO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1C(=O)c1ccccc1
Isomeric Smiles
N1(C(=O)c2ccccc2)C(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.6884098
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4430469
LogD (pH = 7.4)
-1.9431379
Log P
1.3669753
Molar Refractivity
58.3007
Polarizability
22.18128
Polar Surface Area
57.61
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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