Molecule

ID:51227

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃NO₃
Molecular Mass
195.21512
Exact Mass
195.08954328
Charge
0
InChI
InChI=1S/C10H13NO3/c1-8(13)11-9-2-4-10(5-3-9)14-7-6-12/h2-5,12H,6-7H2,1H3,(H,11,13)
InChIKey
PVKHXJDOHVTKKC-UHFFFAOYSA-N
Canonic Smiles
OCCOc1ccc(cc1)NC(=O)C
Isomeric Smiles
C(=O)(Nc1ccc(cc1)OCCO)C
Calculated Properties
JChem
Acid pKa
14.730217
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.3631829
LogD (pH = 7.4)
0.36318287
Log P
0.3631829
Molar Refractivity
53.6765
Polarizability
20.202646
Polar Surface Area
58.56
Rotatable Bonds
4
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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