Molecule

ID:3136

General Information
Structure
Molecular Formula
C₆H₁₀NO₈P
Molecular Mass
255.119261
Exact Mass
255.01440292
Charge
0
InChI
InChI=1S/C6H10NO8P/c8-4(2-16(13,14)15)7-3(6(11)12)1-5(9)10/h3H,1-2H2,(H,7,8)(H,9,10)(H,11,12)(H2,13,14,15)/t3-/m1/s1
InChIKey
ZZKNRXZVGOYGJT-GSVOUGTGSA-N
Canonic Smiles
O=C(CP(=O)(O)O)N[C@@H](C(=O)O)CC(=O)O
Isomeric Smiles
OC(=O)C[C@@H](NC(=O)CP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.6507487
H Acceptors
8
H Donor
5
LogD (pH = 5.5)
-7.4591775
LogD (pH = 7.4)
-10.582107
Log P
-2.7410827
Molar Refractivity
46.9668
Polarizability
18.924246
Polar Surface Area
161.23
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.11
LOG S
-1.58
Solubility (Water)
6.73e+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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