Molecule

ID:116554

General Information
Structure
Molecular Formula
C₁₂H₁₅ClN₆
Molecular Mass
278.7407
Exact Mass
278.10467219
Charge
0
InChI
InChI=1S/C12H15ClN6/c13-10-1-3-11(4-2-10)19-12(15-16-17-19)9-18-7-5-14-6-8-18/h1-4,14H,5-9H2
InChIKey
ZCYUQYOJBIYMDU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)n1nnnc1CN1CCNCC1
Isomeric Smiles
c1(n(nnn1)c1ccc(cc1)Cl)CN1CCNCC1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-2.0226195
LogD (pH = 7.4)
-0.7101469
Log P
1.0933497
Molar Refractivity
76.4228
Polarizability
29.051357
Polar Surface Area
58.87
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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