Molecule

ID:2527

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₇P₂S
Molecular Mass
423.318382
Exact Mass
423.04189422
Charge
0
InChI
InChI=1S/C13H19N3O7P2S/c1-9-5-12(14)11(6-15-9)7-16-8-26-13(10(16)2)3-4-22-25(20,21)23-24(17,18)19/h5-6,8H,3-4,7H2,1-2H3,(H4-,14,15,17,18,19,20,21)
InChIKey
NWZZJKMZTWGIFE-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(c1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)[O-])O
Isomeric Smiles
Cc1cc(N)c(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)[O-])c2C)cn1
Calculated Properties
JChem
Acid pKa
1.7583319
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-7.595133
LogD (pH = 7.4)
-7.909209
Log P
-5.674312
Molar Refractivity
94.8562
Polarizability
36.74404
Polar Surface Area
158.91
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.07
LOG S
-3.54
Solubility (Water)
1.38e-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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