Molecule

ID:132596

General Information
Structure
MolImage
Molecular Formula
C₃₂H₅₇ClN₂O₂
Molecular Mass
537.26018
Exact Mass
536.41085675
Charge
0
InChI
InChI=1S/C32H56N2O2.ClH/c1-22(2)9-8-10-23(3)27-13-14-28-26-12-11-24-21-25(36-30(35)33-19-20-34(6)7)15-17-31(24,4)29(26)16-18-32(27,28)5;/h11,22-23,25-29H,8-10,12-21H2,1-7H3,(H,33,35);1H/t23-,25+,26+,27-,28+,29+,31+,32-;/m1./s1
InChIKey
ISXSJGHXHUZXNF-LXZPIJOJSA-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)OC(=O)NCCN(C)C)C)C.Cl
Isomeric Smiles
C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CC=C2[C@@]1(CC[C@@H](C2)OC(=O)NCCN(C)C)C)C.Cl
Calculated Properties
JChem
Acid pKa
15.278586
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.577327
LogD (pH = 7.4)
6.3264146
Log P
7.4627895
Molar Refractivity
151.3605
Polarizability
59.96184
Polar Surface Area
41.57
Rotatable Bonds
10
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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