Molecule

ID:10884

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃Cl₂N₃
Molecular Mass
316.26922
Exact Mass
315.12690311
Charge
0
InChI
InChI=1S/C15H21N3.2ClH/c1-2-4-15-14(3-1)12(11-18-15)5-10-17-13-6-8-16-9-7-13;;/h1-4,11,13,16-18H,5-10H2;2*1H
InChIKey
ROXUKWUGMFSIQA-UHFFFAOYSA-N
Canonic Smiles
N1CCC(CC1)NCCc1c[nH]c2c1cccc2.Cl.Cl
Isomeric Smiles
[nH]1cc(c2c1cccc2)CCNC1CCNCC1.Cl.Cl
Calculated Properties
JChem
Acid pKa
17.167574
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-4.311079
LogD (pH = 7.4)
-2.3372796
Log P
1.5627761
Molar Refractivity
75.3039
Polarizability
30.767899
Polar Surface Area
39.85
Rotatable Bonds
4
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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