Molecule

ID:62815

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇Cl₂N₃
Molecular Mass
298.21088
Exact Mass
297.07995292
Charge
0
InChI
InChI=1S/C14H16ClN3.ClH/c15-12-5-3-10(4-6-12)13-9-17-18-14(13)11-2-1-7-16-8-11;/h3-6,9,11,16H,1-2,7-8H2,(H,17,18);1H
InChIKey
SMLZSZQBWPVCCB-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1c[nH]nc1C1CCCNC1.Cl
Isomeric Smiles
c1(c(n[nH]c1)C1CNCCC1)c1ccc(cc1)Cl.Cl
Calculated Properties
JChem
Acid pKa
15.174865
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.28951687
LogD (pH = 7.4)
0.538526
Log P
2.9195554
Molar Refractivity
74.5555
Polarizability
29.884356
Polar Surface Area
40.71
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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