Molecule

ID:87385

General Information
Structure
Molecular Formula
C₁₂H₁₃NO₂
Molecular Mass
203.23712
Exact Mass
203.09462866
Charge
0
InChI
InChI=1S/C12H13NO2/c14-10-13-12(6-8-15-9-7-12)11-4-2-1-3-5-11/h1-5H,6-9H2
InChIKey
HKKGHFQAYVPNAN-UHFFFAOYSA-N
Canonic Smiles
O=C=NC1(CCOCC1)c1ccccc1
Isomeric Smiles
O1CCC(c2ccccc2)(CC1)N=C=O
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.5668083
LogD (pH = 7.4)
1.5668083
Log P
1.5668083
Molar Refractivity
56.3159
Polarizability
21.82877
Polar Surface Area
38.66
Rotatable Bonds
2
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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