Molecule

ID:51602

General Information
Structure
Molecular Formula
C₇H₉NO₂
Molecular Mass
139.15186
Exact Mass
139.06332853
Charge
0
InChI
InChI=1S/C7H9NO2/c1-5-3-6(9)7(10-2)8-4-5/h3-4,9H,1-2H3
InChIKey
JRDKEJRENRFMIP-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1O)C
Isomeric Smiles
c1(cnc(c(c1)O)OC)C
Calculated Properties
JChem
Acid pKa
9.341679
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3958396
LogD (pH = 7.4)
1.3972604
Log P
1.4022157
Molar Refractivity
37.6999
Polarizability
14.335472
Polar Surface Area
42.35
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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