Molecule

ID:3181

General Information
Structure
Molecular Formula
C₁₅H₁₀ClN₃O
Molecular Mass
283.7124
Exact Mass
283.05123964
Charge
0
InChI
InChI=1S/C15H10ClN3O/c16-10-6-4-9(5-7-10)13-8-18-12-3-1-2-11(15(17)20)14(12)19-13/h1-8H,(H2,17,20)
InChIKey
FLYGLPYJEQPCFY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1cnc2c(n1)c(ccc2)C(=O)N
Isomeric Smiles
c1cc2c(c(c1)C(=O)N)nc(cn2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.096626
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.7868369
LogD (pH = 7.4)
2.786839
Log P
2.786839
Molar Refractivity
76.0978
Polarizability
31.722546
Polar Surface Area
68.87
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.69
LOG S
-4.38
Solubility (Water)
1.19e-02 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