Molecule

ID:41444

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃NO₃
Molecular Mass
219.23652
Exact Mass
219.08954328
Charge
0
InChI
InChI=1S/C12H13NO3/c1-13(2)6-5-10(14)9-3-4-11-12(7-9)16-8-15-11/h3-7H,8H2,1-2H3/b6-5+
InChIKey
DQXBTVFTJSCGEJ-AATRIKPKSA-N
Canonic Smiles
CN(/C=C/C(=O)c1ccc2c(c1)OCO2)C
Isomeric Smiles
C(=C\N(C)C)/C(=O)c1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
17.407501
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.7724859
LogD (pH = 7.4)
1.4754214
Log P
1.4984548
Molar Refractivity
60.5799
Polarizability
22.953417
Polar Surface Area
38.77
Rotatable Bonds
3
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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