Molecule
ID:120623
General Information
Molecular Formula
C₁₁H₁₃NO₃
Molecular Mass
207.22582
Exact Mass
207.08954328
Charge
0
InChI
InChI=1S/C11H13NO3/c13-11-12-6-10(15-11)8-14-7-9-4-2-1-3-5-9/h1-5,10H,6-8H2,(H,12,13)
InChIKey
SRLIILIYNJEOSN-UHFFFAOYSA-N
Canonic Smiles
O=C1NCC(O1)COCc1ccccc1
Isomeric Smiles
C1(=O)NCC(O1)COCc1ccccc1
Calculated Properties
JChem
Acid pKa
13.124658
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3784186
LogD (pH = 7.4)
1.3784178
Log P
1.3784186
Molar Refractivity
54.3435
Polarizability
21.412874
Polar Surface Area
47.56
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
No Data Available
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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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