Molecule

ID:119282

General Information
Structure
MolImage
Molecular Formula
C₂₃H₂₉ClO₄
Molecular Mass
404.92696
Exact Mass
404.17543709
Charge
0
InChI
InChI=1S/C23H29ClO4/c1-13(25)23(28-14(2)26)10-7-18-16-12-20(24)19-11-15(27)5-8-21(19,3)17(16)6-9-22(18,23)4/h11-12,16-18H,5-10H2,1-4H3/t16-,17+,18+,21-,22+,23+/m1/s1
InChIKey
QMBJSIBWORFWQT-DFXBJWIESA-N
Canonic Smiles
O=C1CC[C@]2(C(=C1)C(=C[C@@H]1[C@@H]2CC[C@]2([C@H]1CC[C@]2(OC(=O)C)C(=O)C)C)Cl)C
Isomeric Smiles
C12=CC(=O)CC[C@@]1([C@@H]1[C@@H](C=C2Cl)[C@H]2[C@@]([C@@](CC2)(OC(=O)C)C(=O)C)(CC1)C)C
Calculated Properties
JChem
Acid pKa
17.825098
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.7171462
LogD (pH = 7.4)
3.7171462
Log P
3.7171462
Molar Refractivity
109.0896
Polarizability
42.455647
Polar Surface Area
60.44
Rotatable Bonds
3
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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