Molecule

ID:128259

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₁ClN₄
Molecular Mass
304.81774
Exact Mass
304.14547437
Charge
0
InChI
InChI=1S/C16H21ClN4/c1-13-11-15(19-18-13)5-6-20-7-9-21(10-8-20)16-4-2-3-14(17)12-16/h2-4,11-12H,5-10H2,1H3,(H,18,19)
InChIKey
DOTIMEKVTCOGED-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)N1CCN(CC1)CCc1[nH]nc(c1)C
Isomeric Smiles
Clc1cccc(N2CCN(CCc3[nH]nc(c3)C)CC2)c1
Calculated Properties
JChem
Acid pKa
15.240218
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8946679
LogD (pH = 7.4)
2.6013432
Log P
3.0791569
Molar Refractivity
88.9684
Polarizability
33.26138
Polar Surface Area
35.16
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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