Molecule

ID:1778

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅N₂O₆P
Molecular Mass
254.177561
Exact Mass
254.06677284
Charge
0
InChI
InChI=1S/C7H15N2O6P/c8-5(7(11)12)2-1-3-9-6(10)4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H2,13,14,15)/t5-/m0/s1
InChIKey
FCIHAQFHXJOLIF-YFKPBYRVSA-N
Canonic Smiles
O=C(CP(=O)(O)O)NCCC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CCCNC(=O)CP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4802191
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-7.0263705
LogD (pH = 7.4)
-7.5586586
Log P
-4.251106
Molar Refractivity
53.6426
Polarizability
21.422403
Polar Surface Area
149.95
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.45
LOG S
-1.64
Solubility (Water)
5.85e+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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