Molecule

ID:102440

General Information
Structure
MolImage
Molecular Formula
C₈H₈ClN₃O₂
Molecular Mass
213.62102
Exact Mass
213.03050419
Charge
0
InChI
InChI=1S/C8H7N3O2.ClH/c1-13-5-2-3-6(8(9)12)7(4-5)11-10;/h2-4H,1H3,(H-,9,12);1H
InChIKey
LPTBOYZVJIBCPQ-UHFFFAOYSA-N
Canonic Smiles
N#[N+]c1cc(OC)ccc1C(=O)N.[Cl-]
Isomeric Smiles
[Cl-].COc1cc([N+]#N)c(cc1)C(=O)N
Calculated Properties
JChem
Acid pKa
8.874237
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8049663
LogD (pH = 7.4)
2.3965912
Log P
0.5027083
Molar Refractivity
67.2457
Polarizability
17.06084
Polar Surface Area
80.47
Rotatable Bonds
2
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