Molecule

ID:131024

General Information
Structure
Molecular Formula
C₁₉H₂₆O₃
Molecular Mass
302.40794
Exact Mass
302.18819469
Charge
0
InChI
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14?,15?,16?,17-,18?,19?/m1/s1
InChIKey
UHQGCIIQUZBJAE-JZJKZLICSA-N
Canonic Smiles
COc1ccc2c(c1)CCC1C2CCC2(C1C[C@H](C2O)O)C
Isomeric Smiles
CC12CCC3c4ccc(cc4CCC3C1C[C@H](C2O)O)OC
Calculated Properties
JChem
Acid pKa
13.623882
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.8164918
LogD (pH = 7.4)
2.8164916
Log P
2.8164918
Molar Refractivity
85.7485
Polarizability
33.838634
Polar Surface Area
49.69
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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