Molecule

ID:103599

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁ClN₅O₆P
Molecular Mass
363.651001
Exact Mass
363.01354741
Charge
0
InChI
InChI=1S/C10H11ClN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1
InChIKey
CLLFEJLEDNXZNR-UUOKFMHZSA-N
Canonic Smiles
O[C@@H]1[C@@H]2OP(=O)(O)OC[C@H]2O[C@H]1n1c(Cl)nc2c1ncnc2N
Isomeric Smiles
Clc1nc2c(ncnc2n1[C@@H]1O[C@@H]2COP(=O)(O[C@H]2[C@H]1O)O)N
Calculated Properties
JChem
Acid pKa
1.8291767
H Acceptors
8
H Donor
3
LogD (pH = 5.5)
-2.7682805
LogD (pH = 7.4)
-2.780221
Log P
-2.478405
Molar Refractivity
75.3154
Polarizability
29.97762
Polar Surface Area
154.84
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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