Molecule

ID:5475

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈O₃
Molecular Mass
270.32302
Exact Mass
270.12559444
Charge
0
InChI
InChI=1S/C17H18O3/c1-2-13-8-10-15(11-9-13)20-16(17(18)19)12-14-6-4-3-5-7-14/h3-11,16H,2,12H2,1H3,(H,18,19)/t16-/m0/s1
InChIKey
CJMVTSLLWMPEKQ-INIZCTEOSA-N
Canonic Smiles
CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
Isomeric Smiles
CCc1ccc(cc1)O[C@H](C(=O)O)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
4.064598
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.0290692
LogD (pH = 7.4)
1.355784
Log P
4.4766383
Molar Refractivity
77.3609
Polarizability
30.237415
Polar Surface Area
46.53
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.87
LOG S
-4.31
Solubility (Water)
1.33e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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