Molecule

ID:125180

General Information
Structure
MolImage
Molecular Formula
C₂₁H₃₄O₃
Molecular Mass
334.49286
Exact Mass
334.25079495
Charge
0
InChI
InChI=1S/C21H34O3/c1-4-21(24)10-8-16-14-6-5-13-11-17(22)18(23)12-19(13,2)15(14)7-9-20(16,21)3/h13-17,22,24H,4-12H2,1-3H3/t13?,14-,15+,16+,17?,19+,20+,21-/m1/s1
InChIKey
QPLFSAZMHUAMKE-FOCOMJRBSA-N
Canonic Smiles
CC[C@@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCC2[C@]1(C)CC(=O)C(C2)O
Isomeric Smiles
CC[C@@]1(O)CC[C@H]2[C@@H]3CCC4CC(O)C(=O)C[C@]4(C)[C@H]3CC[C@]12C
Calculated Properties
JChem
Acid pKa
13.399552
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
3.3432903
LogD (pH = 7.4)
3.3432903
Log P
3.3432908
Molar Refractivity
94.2575
Polarizability
37.801956
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
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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