Molecule

ID:5994

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₂O₈P
Molecular Mass
360.256441
Exact Mass
360.07225214
Charge
0
InChI
InChI=1S/C13H17N2O8P/c1-9(13(17)18)14-12(16)3-2-8-24(21,22)23-11-6-4-10(5-7-11)15(19)20/h4-7,9H,2-3,8H2,1H3,(H,14,16)(H,17,18)(H,21,22)/t9-/m0/s1
InChIKey
KBXXIYHMPQZHCH-VIFPVBQESA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)C)CCC[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])O
Isomeric Smiles
[P@@](=O)(Oc1ccc(cc1)[N+](=O)[O-])(O)CCCC(=O)N[C@@H](C)C(=O)O
Calculated Properties
JChem
Acid pKa
1.8105723
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-3.616744
LogD (pH = 7.4)
-5.1824975
Log P
0.4583791
Molar Refractivity
81.7228
Polarizability
31.554617
Polar Surface Area
158.75
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.44
LOG S
-3.52
Solubility (Water)
1.08e-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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