Molecule

ID:18971

General Information
Structure
Molecular Formula
C₁₂H₂₁Cl₂N₃
Molecular Mass
278.22124
Exact Mass
277.11125305
Charge
0
InChI
InChI=1S/C12H19N3.2ClH/c1-11-4-2-6-14-12(11)10-15-8-3-5-13-7-9-15;;/h2,4,6,13H,3,5,7-10H2,1H3;2*1H
InChIKey
VRZDJEPSADOOCN-UHFFFAOYSA-N
Canonic Smiles
Cc1cccnc1CN1CCNCCC1.Cl.Cl
Isomeric Smiles
c1(CN2CCCNCC2)ncccc1C.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-3.1167517
LogD (pH = 7.4)
-1.7272129
Log P
0.81589484
Molar Refractivity
62.5836
Polarizability
24.585009
Polar Surface Area
28.16
Rotatable Bonds
2
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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