Molecule

ID:6010

General Information
Structure
Molecular Formula
C₁₂H₁₅N₂O₈P
Molecular Mass
346.229861
Exact Mass
346.05660208
Charge
0
InChI
InChI=1S/C12H15N2O8P/c15-11(13-8-12(16)17)2-1-7-23(20,21)22-10-5-3-9(4-6-10)14(18)19/h3-6H,1-2,7-8H2,(H,13,15)(H,16,17)(H,20,21)
InChIKey
WLNKGRQBMNPVSJ-UHFFFAOYSA-N
Canonic Smiles
O=C(NCC(=O)O)CCC[P@](=O)(Oc1ccc(cc1)[N+](=O)[O-])O
Isomeric Smiles
c1(ccc(cc1)[N+](=O)[O-])O[P@](=O)(O)CCCC(=O)NCC(=O)O
Calculated Properties
JChem
Acid pKa
1.8095226
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-4.184216
LogD (pH = 7.4)
-5.7261767
Log P
-0.06611672
Molar Refractivity
77.2289
Polarizability
29.749474
Polar Surface Area
158.75
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.12
LOG S
-3.3
Solubility (Water)
1.74e-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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