Molecule

ID:2994

General Information
Structure
MolImage
Molecular Formula
C₇H₉N₅O
Molecular Mass
179.17926
Exact Mass
179.08070993
Charge
0
InChI
InChI=1S/C7H9N5O/c8-1-3-2-10-5-4(3)6(13)12-7(9)11-5/h2H,1,8H2,(H4,9,10,11,12,13)
InChIKey
MEYMBLGOKYDGLZ-UHFFFAOYSA-N
Canonic Smiles
NCc1c[nH]c2c1c(=O)[nH]c(n2)N
Isomeric Smiles
NCc1c[nH]c2nc(N)[nH]c(=O)c12
Calculated Properties
JChem
Acid pKa
8.026985
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-4.614544
LogD (pH = 7.4)
-3.3320582
Log P
-2.2311482
Molar Refractivity
47.2665
Polarizability
17.772205
Polar Surface Area
110.68
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.57
LOG S
-1.27
Solubility (Water)
9.63e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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