Molecule

ID:70464

General Information
Structure
MolImage
Molecular Formula
C₉H₉NO₂
Molecular Mass
163.17326
Exact Mass
163.06332853
Charge
0
InChI
InChI=1S/C9H9NO2/c11-9-10-8(6-12-9)7-4-2-1-3-5-7/h1-5,8H,6H2,(H,10,11)/t8-/m0/s1
InChIKey
QDMNNMIOWVJVLY-QMMMGPOBSA-N
Canonic Smiles
O=C1OC[C@H](N1)c1ccccc1
Isomeric Smiles
O1C(=O)N[C@@H](C1)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.515766
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.425394
LogD (pH = 7.4)
1.4253912
Log P
1.425394
Molar Refractivity
43.3
Polarizability
17.026276
Polar Surface Area
38.33
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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