Molecule

ID:5689

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₆ClN₃
Molecular Mass
261.74994
Exact Mass
261.10327521
Charge
0
InChI
InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
InChIKey
GELALLNTKKLQLM-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1n[nH]c(c1)C1CCNCC1
Isomeric Smiles
[nH]1nc(cc1C1CCNCC1)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
14.673906
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-0.3614095
LogD (pH = 7.4)
0.28169462
Log P
2.8616624
Molar Refractivity
74.6899
Polarizability
29.884964
Polar Surface Area
40.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.16
LOG S
-3.8
Solubility (Water)
4.16e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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