Molecule

ID:29629

General Information
Structure
Molecular Formula
C₂₁H₂₆ClNO
Molecular Mass
343.89024
Exact Mass
343.17029214
Charge
0
InChI
InChI=1S/C21H26ClNO/c22-21-9-5-4-8-18(21)16-23-19-10-12-20(13-11-19)24-15-14-17-6-2-1-3-7-17/h4-5,8-13,17,23H,1-3,6-7,14-16H2
InChIKey
VQEHVAVNYABXSR-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1CNc1ccc(cc1)OCCC1CCCCC1
Isomeric Smiles
c1(CNc2ccc(cc2)OCCC2CCCCC2)c(Cl)cccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.002297
LogD (pH = 7.4)
6.0964255
Log P
6.097769
Molar Refractivity
102.5554
Polarizability
39.457287
Polar Surface Area
21.26
Rotatable Bonds
7
Lipinski's Rule of Five
false
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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