Molecule

ID:69584

General Information
Structure
MolImage
Molecular Formula
C₇H₈ClN₃
Molecular Mass
169.61152
Exact Mass
169.04067495
Charge
0
InChI
InChI=1S/C7H7N3.ClH/c8-5-6-1-3-7(10-9)4-2-6;/h1-4,10H,9H2;1H
InChIKey
UXDLLFIRCVPPQP-UHFFFAOYSA-N
Canonic Smiles
NNc1ccc(cc1)C#N.Cl
Isomeric Smiles
N(N)c1ccc(cc1)C#N.Cl
Calculated Properties
JChem
Acid pKa
18.89631
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0345342
LogD (pH = 7.4)
1.2180617
Log P
1.2209846
Molar Refractivity
41.4863
Polarizability
14.718853
Polar Surface Area
61.84
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
References
Bioactivity
Navigation