Molecule

ID:40268

General Information
Structure
MolImage
Molecular Formula
C₇H₈N₂O₂
Molecular Mass
152.15062
Exact Mass
152.05857751
Charge
0
InChI
InChI=1S/C7H8N2O2/c1-11-7(10)5-2-3-6(8)9-4-5/h2-4H,1H3,(H2,8,9)
InChIKey
JACPDLJUQLKABC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(nc1)N
Isomeric Smiles
c1(C(=O)OC)cnc(cc1)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4299758
LogD (pH = 7.4)
0.52324253
Log P
0.5245819
Molar Refractivity
40.9403
Polarizability
15.024121
Polar Surface Area
65.21
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