Molecule

ID:4069

General Information
Structure
Molecular Formula
C₄H₁₀NO₈P
Molecular Mass
231.097861
Exact Mass
231.01440292
Charge
0
InChI
InChI=1S/C4H10NO8P/c6-2(1-13-14(10,11)12)3(7)4(8)5-9/h2-3,6-7,9H,1H2,(H,5,8)(H2,10,11,12)/t2-,3-/m0/s1
InChIKey
JJQQOJRGUHNREK-HRFVKAFMSA-N
Canonic Smiles
ONC(=O)[C@H]([C@H](COP(=O)(O)O)O)O
Isomeric Smiles
ONC(=O)[C@@H](O)[C@@H](O)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.4747525
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.4910693
LogD (pH = 7.4)
-6.4225364
Log P
-3.0827649
Molar Refractivity
40.8057
Polarizability
16.788113
Polar Surface Area
156.55
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.91
LOG S
-1.31
Solubility (Water)
1.14e+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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