Molecule

ID:1388

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆ClN₃O
Molecular Mass
335.87154
Exact Mass
335.17644015
Charge
0
InChI
InChI=1S/C18H26ClN3O/c1-3-22(11-12-23)10-4-5-14(2)21-17-8-9-20-18-13-15(19)6-7-16(17)18/h6-9,13-14,23H,3-5,10-12H2,1-2H3,(H,20,21)
InChIKey
XXSMGPRMXLTPCZ-UHFFFAOYSA-N
Canonic Smiles
OCCN(CCCC(Nc1ccnc2c1ccc(c2)Cl)C)CC
Isomeric Smiles
Clc1cc2nccc(NC(CCCN(CCO)CC)C)c2cc1
Calculated Properties
JChem
Acid pKa
15.59329
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.7593226
LogD (pH = 7.4)
0.3267855
Log P
2.8869712
Molar Refractivity
97.9667
Polarizability
38.672028
Polar Surface Area
48.39
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-4.11
Solubility (Water)
2.61e-02 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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