Molecule

ID:101419

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₂Cl₃N₃
Molecular Mass
314.68218
Exact Mass
313.08793076
Charge
0
InChI
InChI=1S/C12H19N3.3ClH/c1-14-7-2-8-15(10-9-14)12-5-3-11(13)4-6-12;;;/h3-6H,2,7-10,13H2,1H3;3*1H
InChIKey
GOSHUSRGBRXUJV-UHFFFAOYSA-N
Canonic Smiles
CN1CCCN(CC1)c1ccc(cc1)N.Cl.Cl.Cl
Isomeric Smiles
N1(c2ccc(N)cc2)CCN(CCC1)C.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.443952
LogD (pH = 7.4)
-0.4908553
Log P
1.159443
Molar Refractivity
66.1025
Polarizability
24.470991
Polar Surface Area
32.5
Rotatable Bonds
1
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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