Molecule

ID:105490

General Information
Structure
MolImage
Molecular Formula
C₂₅H₂₈O₃
Molecular Mass
376.48802
Exact Mass
376.20384476
Charge
0
InChI
InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3
InChIKey
UYIFTLBWAOGQBI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CCC2(C1CCC2O)C
Isomeric Smiles
CC12CCC3C(CCc4cc(OC(=O)c5ccccc5)ccc34)C1CCC2O
Calculated Properties
JChem
Acid pKa
19.377693
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.710502
LogD (pH = 7.4)
5.710502
Log P
5.710502
Molar Refractivity
109.7267
Polarizability
42.859024
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation