Molecule

ID:29645

General Information
Structure
Molecular Formula
C₂₁H₂₈ClNO
Molecular Mass
345.90612
Exact Mass
345.1859422
Charge
0
InChI
InChI=1S/C21H28ClNO/c1-2-3-4-5-6-16-24-21-9-7-8-20(17-21)23-15-14-18-10-12-19(22)13-11-18/h7-13,17,23H,2-6,14-16H2,1H3
InChIKey
DOWIUAOCUCCJPA-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCOc1cccc(c1)NCCc1ccc(cc1)Cl
Isomeric Smiles
c1c(NCCc2ccc(Cl)cc2)cccc1OCCCCCCC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
6.528753
LogD (pH = 7.4)
6.5626864
Log P
6.5631366
Molar Refractivity
104.564
Polarizability
40.110455
Polar Surface Area
21.26
Rotatable Bonds
11
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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