Molecule

ID:76687

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆ClN₅O₂
Molecular Mass
357.79424
Exact Mass
357.09925246
Charge
0
InChI
InChI=1S/C17H16ClN5O2/c1-25-14-8-2-11(3-9-14)10-23-16(19)15(21-22-23)17(24)20-13-6-4-12(18)5-7-13/h2-9H,10,19H2,1H3,(H,20,24)
InChIKey
SACDNVJVAZYOCH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cn1nnc(c1N)C(=O)Nc1ccc(cc1)Cl
Isomeric Smiles
n1nc(c(n1Cc1ccc(cc1)OC)N)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.182054
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
3.579166
LogD (pH = 7.4)
3.5784957
Log P
3.5791767
Molar Refractivity
108.3142
Polarizability
35.79033
Polar Surface Area
95.06
Rotatable Bonds
5
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
暂无数据
点击上传数据
References
Bioactivity
Navigation