Molecule

ID:102784

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉ClN₄O₇P₂S
Molecular Mass
460.767382
Exact Mass
460.01382091
Charge
0
InChI
InChI=1S/C12H18N4O7P2S.ClH/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);1H
InChIKey
YXVCLPJQTZXJLH-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)C[n+]1csc(c1C)CCOP(=O)(OP(=O)(O)O)O.[Cl-]
Isomeric Smiles
[Cl-].Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(N)n1
Calculated Properties
JChem
LogD (pH = 7.4)
-7.23
LogD (pH = 5.5)
-7.43
Log P
-5.92
Rotatable Bonds
8
H Donor
4
H Acceptors
8
Lipinski's Rule of Five
true
Acid pKa
1.78
Polar Surface Area
168.97
Polarizability
37.25
Molar Refractivity
95.15
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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