Molecule

ID:4980

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₂O₇P
Molecular Mass
346.272921
Exact Mass
346.09298759
Charge
0
InChI
InChI=1S/C13H19N2O7P/c16-13(17)3-1-2-8-14(10-23(20,21)22)9-11-4-6-12(7-5-11)15(18)19/h4-7H,1-3,8-10H2,(H,16,17)(H2,20,21,22)
InChIKey
RWVBLRUMXIXUAR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCCN(CP(=O)(O)O)Cc1ccc(cc1)[N+](=O)[O-]
Isomeric Smiles
c1cc(ccc1[N+](=O)[O-])CN(CP(=O)(O)O)CCCCC(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-3.36
LogD (pH = 5.5)
-0.90
Log P
-0.38
Rotatable Bonds
10
H Donor
3
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
-0.80
Polar Surface Area
141.21
Polarizability
32.63
Molar Refractivity
81.64
LOG S
-0.56
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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