Molecule

ID:2202

General Information
Structure
MolImage
Molecular Formula
C₂₄H₂₆O₃
Molecular Mass
362.46144
Exact Mass
362.18819469
Charge
0
InChI
InChI=1S/C24H26O3/c1-23(2)13-14-24(3,4)20-15-18(10-11-19(20)23)21(25)12-7-16-5-8-17(9-6-16)22(26)27/h5-12,15H,13-14H2,1-4H3,(H,26,27)/b12-7+
InChIKey
ZXQHMEUGMCXKLO-KPKJPENVSA-N
Canonic Smiles
O=C(c1ccc2c(c1)C(C)(C)CCC2(C)C)/C=C/c1ccc(cc1)C(=O)O
Isomeric Smiles
CC1(C)CCC(C)(C)c2cc(ccc12)C(=O)/C=C/c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.1090918
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.7692256
LogD (pH = 7.4)
3.0810928
Log P
6.174295
Molar Refractivity
109.6628
Polarizability
41.507454
Polar Surface Area
54.37
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.84
LOG S
-6.51
Solubility (Water)
1.12e-04 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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