Molecule

ID:64964

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8/h1-4,8,10H,5H2,(H,11,12)/t8-/m0/s1
InChIKey
QNRXNRGSOJZINA-QMMMGPOBSA-N
Canonic Smiles
OC(=O)[C@@H]1Cc2c(N1)cccc2
Isomeric Smiles
N1[C@H](C(=O)O)Cc2c1cccc2
Calculated Properties
JChem
Acid pKa
2.3272882
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.10025352
LogD (pH = 7.4)
-1.7990259
Log P
0.67408794
Molar Refractivity
45.3913
Polarizability
16.783674
Polar Surface Area
49.33
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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