Molecule

ID:30833

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c14-11-5-2-6-13(11)8-9-3-1-4-10(7-9)12(15)16/h1,3-4,7H,2,5-6,8H2,(H,15,16)
InChIKey
FBSKZMIDVIXNCN-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCN1Cc1cccc(c1)C(=O)O
Isomeric Smiles
N1(C(=O)CCC1)Cc1cc(C(=O)O)ccc1
Calculated Properties
JChem
Acid pKa
4.0302944
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.4542995
LogD (pH = 7.4)
-2.115316
Log P
1.0261228
Molar Refractivity
59.0234
Polarizability
22.360083
Polar Surface Area
57.61
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
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Molecule Details
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References
Bioactivity
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