Molecule

ID:105611

General Information
Structure
MolImage
Molecular Formula
C₂₇H₄₆ClNO₂
Molecular Mass
452.11264
Exact Mass
451.3217074
Charge
0
InChI
InChI=1S/C27H45NO2.ClH/c1-16-7-12-27(28-15-16)17(2)24-23(30-27)14-22-20-6-5-18-13-19(29)8-10-25(18,3)21(20)9-11-26(22,24)4;/h16-24,28-29H,5-15H2,1-4H3;1H/t16-,17-,18-,19-,20+,21-,22-,23-,24-,25-,26-,27+;/m0./s1
InChIKey
SXXHVPYRDFJKPG-XRWUXUKGSA-N
Canonic Smiles
C[C@H]1CC[C@@]2(NC1)O[C@@H]1[C@H]([C@@H]2C)[C@@]2([C@@H](C1)[C@@H]1CC[C@@H]3[C@]([C@H]1CC2)(C)CC[C@@H](C3)O)C.Cl
Isomeric Smiles
Cl.O[C@H]1CC[C@@]2(C)[C@@H](CC[C@@H]3[C@@H]2CC[C@@]2([C@@H]4[C@@H](O[C@@]5(NC[C@H](CC5)C)[C@H]4C)C[C@@H]32)C)C1
Calculated Properties
JChem
Acid pKa
18.296396
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8373392
LogD (pH = 7.4)
2.9038544
Log P
5.015457
Molar Refractivity
121.0968
Polarizability
48.931477
Polar Surface Area
41.49
Rotatable Bonds
0
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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