Molecule

ID:2105

General Information
Structure
MolImage
Molecular Formula
C₇H₁₆NO₆P
Molecular Mass
241.178801
Exact Mass
241.07152387
Charge
0
InChI
InChI=1S/C7H16NO6P/c1-3-12-15(11,13-4-2)14-5-6(8)7(9)10/h6H,3-5,8H2,1-2H3,(H,9,10)/t6-/m1/s1
InChIKey
MOFCKRBDMJNCOC-ZCFIWIBFSA-N
Canonic Smiles
CCOP(=O)(OCC)OC[C@H](C(=O)O)N
Isomeric Smiles
CCOP(=O)(OCC)OC[C@@H](N)C(=O)O
Calculated Properties
JChem
Acid pKa
2.1870558
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.5419664
LogD (pH = 7.4)
-2.5464056
Log P
-2.5419743
Molar Refractivity
51.3757
Polarizability
21.292707
Polar Surface Area
108.08
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.36
LOG S
-0.84
Solubility (Water)
3.50e+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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