Molecule

ID:15870

General Information
Structure
MolImage
Molecular Formula
C₁₈H₃₄Cl₃N₃O
Molecular Mass
414.84106
Exact Mass
413.17674576
Charge
0
InChI
InChI=1S/C18H31N3O.3ClH/c1-20(2)12-10-19-13-16-7-6-11-21(14-16)15-17-8-4-5-9-18(17)22-3;;;/h4-5,8-9,16,19H,6-7,10-15H2,1-3H3;3*1H
InChIKey
VAFRNACQOWJYRP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1CN1CCCC(C1)CNCCN(C)C.Cl.Cl.Cl
Isomeric Smiles
C1C(CN(CC1)Cc1c(cccc1)OC)CNCCN(C)C.Cl.Cl.Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-4.2273936
LogD (pH = 7.4)
-1.1712625
Log P
1.9215316
Molar Refractivity
93.9586
Polarizability
36.985447
Polar Surface Area
27.74
Rotatable Bonds
8
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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