Molecule

ID:291

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₈ClN₃O
Molecular Mass
327.80802
Exact Mass
327.11383989
Charge
0
InChI
InChI=1S/C18H18ClN3O/c1-21-8-10-22(11-9-21)18-14-12-13(19)6-7-16(14)23-17-5-3-2-4-15(17)20-18/h2-7,12H,8-11H2,1H3
InChIKey
XJGVXQDUIWGIRW-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C1=Nc2ccccc2Oc2c1cc(Cl)cc2
Isomeric Smiles
Clc1cc2C(=Nc3c(Oc2cc1)cccc3)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.7827977
LogD (pH = 7.4)
3.25769
Log P
3.4606025
Molar Refractivity
95.1111
Polarizability
35.46127
Polar Surface Area
28.07
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.18
LOG S
-3.5
Solubility (Water)
1.03e-01 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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