Molecule

ID:3496

General Information
Structure
Molecular Formula
C₄H₁₂NO₈P
Molecular Mass
233.113741
Exact Mass
233.03005298
Charge
0
InChI
InChI=1S/C4H12NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-9H,1H2,(H2,10,11,12)/t2-,3+,4-/m1/s1
InChIKey
CSVKNYIFCYRDJM-FLRLBIABSA-N
Canonic Smiles
ON[C@@H]([C@H]([C@@H](COP(=O)(O)O)O)O)O
Isomeric Smiles
ON[C@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
3.3995466
H Acceptors
8
H Donor
7
LogD (pH = 5.5)
-5.309117
LogD (pH = 7.4)
-6.25608
Log P
-4.1391745
Molar Refractivity
52.2963
Polarizability
17.624401
Polar Surface Area
159.71
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.29
LOG S
-1.18
Solubility (Water)
1.56e+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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