Molecule

ID:85385

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄Cl₃N₅
Molecular Mass
358.65346
Exact Mass
357.03147851
Charge
0
InChI
InChI=1S/C14H14Cl3N5/c1-2-3-10-7-12(17)21-14(20-10)22-13(18)19-11-5-8(15)4-9(16)6-11/h4-7H,2-3H2,1H3,(H3,18,19,20,21,22)
InChIKey
ITEHARFUGWHYLP-UHFFFAOYSA-N
Canonic Smiles
CCCc1nc(NC(=N)Nc2cc(Cl)cc(c2)Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(nc1NC(=N)Nc1cc(cc(c1)Cl)Cl)CCC)Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
5.0301013
LogD (pH = 7.4)
5.192849
Log P
5.1953783
Molar Refractivity
104.4302
Polarizability
34.18477
Polar Surface Area
73.69
Rotatable Bonds
4
Lipinski's Rule of Five
false
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
暂无数据
点击上传数据
References
Bioactivity
Navigation