Molecule

ID:111019

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅
Molecular Mass
177.20644
Exact Mass
177.10144538
Charge
0
InChI
InChI=1S/C8H11N5/c9-7(10)13-8(11)12-6-4-2-1-3-5-6/h1-5H,(H6,9,10,11,12,13)
InChIKey
CUQCMXFWIMOWRP-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccccc1)NC(=N)N
Isomeric Smiles
NC(=N)NC(=N)Nc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-2.88
LogD (pH = 5.5)
-4.03
Log P
0.73
Rotatable Bonds
1
H Donor
5
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
10.66
Polar Surface Area
97.78
Polarizability
18.36
Molar Refractivity
72.91
LOG S
-2.11
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
References
Bioactivity
Navigation