Molecule

ID:32498

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-11-7-2-6(4-9-10)3-8-5-7/h2-5,10H,1H3/b9-4+
InChIKey
IYJMHCDUUDDZBX-RUDMXATFSA-N
Canonic Smiles
COc1cc(/C=N/O)cnc1
Isomeric Smiles
c1(cncc(c1)/C=N/O)OC
Calculated Properties
JChem
Acid pKa
9.286742
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3079846
LogD (pH = 7.4)
0.31403092
Log P
0.31988424
Molar Refractivity
40.77
Polarizability
15.222092
Polar Surface Area
54.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation