Molecule

ID:2149

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₀N₄O₈P₂S
Molecular Mass
466.343122
Exact Mass
466.04770788
Charge
0
InChI
InChI=1S/C14H20N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)
InChIKey
GYRGKLZCJRVYRV-UHFFFAOYSA-N
Canonic Smiles
Cc1ncc(c(n1)N)C[n+]1c(C)c(sc1C(=O)C)CCOP(=O)(OP(=O)(O)[O-])O
Isomeric Smiles
Cc1c(CCOP(=O)(O)OP(=O)([O-])O)sc(C(=O)C)[n+]1Cc1cnc(C)nc1N
Calculated Properties
JChem
Acid pKa
1.75831
H Acceptors
9
H Donor
3
LogD (pH = 5.5)
-7.964648
LogD (pH = 7.4)
-8.274512
Log P
-6.8775244
Molar Refractivity
104.0861
Polarizability
39.738026
Polar Surface Area
188.87
Rotatable Bonds
9
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.19
LOG S
-3.93
Solubility (Water)
5.96e-02 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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