Molecule

ID:126554

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₅Cl
Molecular Mass
405.0992
Exact Mass
404.32097912
Charge
0
InChI
InChI=1S/C27H45Cl/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9,18-19,21-25H,6-8,10-17H2,1-5H3/t19-,21+,22+,23-,24+,25+,26+,27-/m1/s1
InChIKey
OTVRYZXVVMZHHW-DPAQBDIFSA-N
Canonic Smiles
CC(CCC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CC=C2[C@]1(C)CC[C@@H](C2)Cl)C)C
Isomeric Smiles
Cl[C@@H]1CC2=CC[C@@H]3[C@H](CC[C@]4([C@H]3CC[C@@H]4[C@H](C)CCCC(C)C)C)[C@@]2(C)CC1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
8.467481
LogD (pH = 7.4)
8.467481
Log P
8.467481
Molar Refractivity
123.6675
Polarizability
49.1573
Polar Surface Area
0.0
Rotatable Bonds
5
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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