Molecule

ID:68185

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c1-11-6-4-8-3-2-5(6)7(9)10/h2-4H,1H3,(H,9,10)
InChIKey
BPFAUAVGNNFDID-UHFFFAOYSA-N
Canonic Smiles
COc1cnccc1C(=O)O
Isomeric Smiles
C(=O)(c1ccncc1OC)O
Calculated Properties
JChem
Acid pKa
4.334431
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9582233
LogD (pH = 7.4)
-2.6980212
Log P
0.14101925
Molar Refractivity
37.6205
Polarizability
14.350821
Polar Surface Area
59.42
Rotatable Bonds
2
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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