Molecule

ID:46153

General Information
Structure
Molecular Formula
C₂₁H₃₆ClNO
Molecular Mass
353.96964
Exact Mass
353.24854246
Charge
0
InChI
InChI=1S/C21H35NO.ClH/c1-20(2,3)16-10-11-19(18(15-16)21(4,5)6)23-14-12-17-9-7-8-13-22-17;/h10-11,15,17,22H,7-9,12-14H2,1-6H3;1H
InChIKey
BZKOZYYKRSKSSA-UHFFFAOYSA-N
Canonic Smiles
CC(c1cc(ccc1OCCC1CCCCN1)C(C)(C)C)(C)C.Cl
Isomeric Smiles
c1(cc(C(C)(C)C)ccc1OCCC1NCCCC1)C(C)(C)C.Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.285842
LogD (pH = 7.4)
2.8787446
Log P
5.5113764
Molar Refractivity
99.255
Polarizability
39.323452
Polar Surface Area
21.26
Rotatable Bonds
6
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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