Molecule

ID:43745

General Information
Structure
MolImage
Molecular Formula
C₈H₉NO₃
Molecular Mass
167.16196
Exact Mass
167.05824315
Charge
0
InChI
InChI=1S/C8H9NO3/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7,10H,9H2,(H,11,12)
InChIKey
LJCWONGJFPCTTL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(c1ccc(cc1)O)N
Isomeric Smiles
C(=O)(C(c1ccc(cc1)O)N)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.80
LogD (pH = 5.5)
-1.78
Log P
-1.78
Rotatable Bonds
2
H Donor
3
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
1.74
Polar Surface Area
83.55
Polarizability
16.20
Molar Refractivity
42.34
LOG S
-0.92
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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