Molecule

ID:117444

General Information
Structure
MolImage
Molecular Formula
C₇H₉NO₃
Molecular Mass
155.15126
Exact Mass
155.05824315
Charge
0
InChI
InChI=1S/C7H9NO3/c1-11-7-3-8-5(4-9)2-6(7)10/h2-3,9H,4H2,1H3,(H,8,10)
InChIKey
LEQMEXDHGCSIGW-UHFFFAOYSA-N
Canonic Smiles
COc1cnc(cc1O)CO
Isomeric Smiles
c1(c(cnc(c1)CO)OC)O
Calculated Properties
JChem
Acid pKa
10.364396
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.39351445
LogD (pH = 7.4)
-0.3920385
Log P
-0.39154106
Molar Refractivity
38.6389
Polarizability
15.061206
Polar Surface Area
62.58
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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