Molecule

ID:1754

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₄O₇P₂S
Molecular Mass
424.306442
Exact Mass
424.0371432
Charge
0
InChI
InChI=1S/C12H18N4O7P2S/c1-8-11(3-4-22-25(20,21)23-24(17,18)19)26-7-16(8)6-10-5-14-9(2)15-12(10)13/h5,7H,3-4,6H2,1-2H3,(H4-,13,14,15,17,18,19,20,21)
InChIKey
AYEKOFBPNLCAJY-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCO[P@](=O)(OP(=O)(O)[O-])O
Isomeric Smiles
Cc1ncc(C[n+]2csc(CCO[P@@](=O)(O)OP(=O)(O)[O-])c2C)c(N)n1
Calculated Properties
JChem
Acid pKa
1.7583116
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-6.8915963
LogD (pH = 7.4)
-7.19819
Log P
-5.811122
Molar Refractivity
94.0238
Polarizability
35.948677
Polar Surface Area
171.8
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.21
LOG S
-3.11
Solubility (Water)
3.72e-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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