Molecule

ID:54841

General Information
Structure
Molecular Formula
C₁₈H₂₂O₈P₂
Molecular Mass
428.310002
Exact Mass
428.07899092
Charge
0
InChI
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+
InChIKey
NLORYLAYLIXTID-ISLYRVAYSA-N
Canonic Smiles
CC/C(=C(\c1ccc(cc1)OP(=O)(O)O)/CC)/c1ccc(cc1)OP(=O)(O)O
Isomeric Smiles
P(=O)(Oc1ccc(/C(=C(\CC)/c2ccc(OP(=O)(O)O)cc2)/CC)cc1)(O)O
Calculated Properties
JChem
Acid pKa
1.4882987
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.8752711
LogD (pH = 7.4)
-2.3324735
Log P
3.8861525
Molar Refractivity
104.9864
Polarizability
40.689014
Polar Surface Area
133.52
Rotatable Bonds
8
Lipinski's Rule of Five
true
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
暂无数据
点击上传数据
References
Bioactivity
Navigation