Molecule
ID:52037
General Information
Molecular Formula
C₁₄H₁₃NO₂
Molecular Mass
227.25852
Exact Mass
227.09462866
Charge
0
InChI
InChI=1S/C14H13NO2/c15-13-9-5-4-8-12(13)14(16)17-10-11-6-2-1-3-7-11/h1-9H,10,15H2
InChIKey
ZHZPDMZPDWXVMJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1N)OCc1ccccc1
Isomeric Smiles
C(=O)(c1c(N)cccc1)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
19.389944
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5220704
LogD (pH = 7.4)
3.5222673
Log P
3.52227
Molar Refractivity
67.3963
Polarizability
25.481554
Polar Surface Area
52.32
Rotatable Bonds
4
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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