Molecule

ID:30736

General Information
Structure
MolImage
Molecular Formula
C₆H₄N₄O₃
Molecular Mass
180.12096
Exact Mass
180.02834001
Charge
0
InChI
InChI=1S/C6H4N4O3/c11-4-3(5(12)13)1-10-2-7-9-6(10)8-4/h1-2H,(H,12,13)(H,8,9,11)
InChIKey
XUWOCPJRQIPGIJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn2cnnc2nc1O
Isomeric Smiles
n1c2n(cc(c1O)C(=O)O)cnn2
Calculated Properties
JChem
Acid pKa
3.4168906
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.6355755
LogD (pH = 7.4)
-3.9622023
Log P
-0.72269744
Molar Refractivity
44.5564
Polarizability
14.740318
Polar Surface Area
100.61
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