Molecule

ID:4756

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂O₃P-
Molecular Mass
199.163541
Exact Mass
199.05240587
Charge
-1
InChI
InChI=1S/C9H13O3P/c1-8-2-4-9(5-3-8)12-6-7-13(10)11/h2-5,13H,6-7H2,1H3,(H,10,11)/p-1
InChIKey
SATOOOGJLDLPLZ-UHFFFAOYSA-M
Canonic Smiles
Cc1ccc(cc1)OCCP(=O)[O-]
Isomeric Smiles
c1cc(ccc1OCCP(=O)[O-])C
Calculated Properties
JChem
Acid pKa
2.1965208
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-1.0750842
LogD (pH = 7.4)
-1.112304
Log P
1.151
Molar Refractivity
49.9283
Polarizability
20.085356
Polar Surface Area
49.36
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.29
LOG S
-2.11
Solubility (Water)
1.67e+00 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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