Molecule

ID:61497

General Information
Structure
MolImage
Molecular Formula
C₇H₇NO₃
Molecular Mass
153.13538
Exact Mass
153.04259309
Charge
0
InChI
InChI=1S/C7H7NO3/c9-4-5-2-1-3-6(8-5)7(10)11/h1-3,9H,4H2,(H,10,11)
InChIKey
SWQMSUWYOLDNBU-UHFFFAOYSA-N
Canonic Smiles
OCc1cccc(n1)C(=O)O
Isomeric Smiles
c1c(nc(cc1)C(=O)O)CO
Calculated Properties
JChem
Acid pKa
0.9512375
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.8131088
LogD (pH = 7.4)
-3.192188
Log P
-1.2660989
Molar Refractivity
37.079
Polarizability
14.295656
Polar Surface Area
70.42
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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