Molecule

ID:3028

General Information
Structure
MolImage
Molecular Formula
C₇H₁₄NO₆P
Molecular Mass
239.162921
Exact Mass
239.0558738
Charge
0
InChI
InChI=1S/C7H14NO6P/c1-4(7(11)12)3-15(13,14)5(8)2-6(9)10/h4-5H,2-3,8H2,1H3,(H,9,10)(H,11,12)(H,13,14)/t4-,5-/m0/s1
InChIKey
NJOTXUMMTTYQMQ-WHFBIAKZSA-N
Canonic Smiles
OC(=O)C[C@H]([P@](=O)(C[C@@H](C(=O)O)C)O)N
Isomeric Smiles
C[C@@H](C[P@](=O)(O)[C@H](N)CC(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
-0.06999786
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-5.08877
LogD (pH = 7.4)
-8.636084
Log P
-2.6200635
Molar Refractivity
49.6902
Polarizability
20.248096
Polar Surface Area
137.92
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.43
LOG S
-0.92
Solubility (Water)
2.90e+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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