Molecule

ID:76723

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₂
Molecular Mass
177.16008
Exact Mass
177.05382648
Charge
0
InChI
InChI=1S/C8H7N3O2/c9-5-2-1-4-3-10-11-7(4)6(5)8(12)13/h1-3H,9H2,(H,10,11)(H,12,13)
InChIKey
WTUZXIHJWWGAMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(N)ccc2c1[nH]nc2
Isomeric Smiles
n1cc2c(c(c(cc2)N)C(=O)O)[nH]1
Calculated Properties
JChem
Acid pKa
1.2480671
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.210523
LogD (pH = 7.4)
-2.5956483
Log P
0.23328412
Molar Refractivity
48.0297
Polarizability
18.114101
Polar Surface Area
92.0
Rotatable Bonds
1
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