Molecule

ID:5124

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₈P₂
Molecular Mass
360.192982
Exact Mass
360.01639067
Charge
0
InChI
InChI=1S/C13H14O8P2/c14-22(15,16)20-12-5-1-10(2-6-12)9-11-3-7-13(8-4-11)21-23(17,18)19/h1-8H,9H2,(H2,14,15,16)(H2,17,18,19)
InChIKey
LGSCVLKUKMBYNC-UHFFFAOYSA-N
Canonic Smiles
OP(=O)(Oc1ccc(cc1)Cc1ccc(cc1)OP(=O)(O)O)O
Isomeric Smiles
C(c1ccc(cc1)OP(=O)(O)O)c1ccc(cc1)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4910427
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.610839
LogD (pH = 7.4)
-4.066004
Log P
2.150179
Molar Refractivity
81.5028
Polarizability
31.650227
Polar Surface Area
133.52
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.24
LOG S
-3.24
Solubility (Water)
2.07e-01 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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