Molecule
ID:30251
General Information
Molecular Formula
C₈H₇N₅O₃
Molecular Mass
221.17288
Exact Mass
221.05488911
Charge
0
InChI
InChI=1S/C8H7N5O3/c14-5(15)4-10-7(16)6-11-8-9-2-1-3-13(8)12-6/h1-3H,4H2,(H,10,16)(H,14,15)
InChIKey
OPVKAJXZPPRJFN-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CNC(=O)c1nn2c(n1)nccc2
Isomeric Smiles
n1c(nn2c1nccc2)C(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
2.8965962
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-2.9335759
LogD (pH = 7.4)
-3.9124749
Log P
-0.3716245
Molar Refractivity
63.3255
Polarizability
18.820662
Polar Surface Area
109.48
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
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
Loading...
Bioactivity
Loading...