Molecule

ID:801

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₂ClNO
Molecular Mass
303.82638
Exact Mass
303.13899201
Charge
0
InChI
InChI=1S/C18H22ClNO/c1-16(15-21-18-10-6-3-7-11-18)20(13-12-19)14-17-8-4-2-5-9-17/h2-11,16H,12-15H2,1H3
InChIKey
QZVCTJOXCFMACW-UHFFFAOYSA-N
Canonic Smiles
ClCCN(C(COc1ccccc1)C)Cc1ccccc1
Isomeric Smiles
ClCCN(C(COc1ccccc1)C)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.206733
LogD (pH = 7.4)
3.966591
Log P
4.639757
Molar Refractivity
88.915
Polarizability
35.003498
Polar Surface Area
12.47
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.26
LOG S
-4.47
Solubility (Water)
1.03e-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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