Molecule

ID:53069

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₃O
Molecular Mass
149.14998
Exact Mass
149.05891186
Charge
0
InChI
InChI=1S/C7H7N3O/c8-4-1-2-6-5(3-4)7(11)10-9-6/h1-3H,8H2,(H2,9,10,11)
InChIKey
XAFHVHYSJZHBMY-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)c(=O)[nH][nH]2
Isomeric Smiles
c1(ccc2c(c1)c(=O)[nH][nH]2)N
Calculated Properties
JChem
Acid pKa
7.4527764
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.5396159
LogD (pH = 7.4)
0.34996086
Log P
0.77391744
Molar Refractivity
43.4594
Polarizability
14.733608
Polar Surface Area
67.15
Rotatable Bonds
0
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
暂无数据
点击上传数据
References
Bioactivity
Navigation