Molecule

ID:105130

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₄ClN₅NaO₆PS
Molecular Mass
493.793791
Exact Mass
492.99886278
Charge
0
InChI
InChI=1S/C16H15ClN5O6PS.Na/c17-7-1-3-8(4-2-7)30-16-21-10-13(18)19-6-20-14(10)22(16)15-11(23)12-9(27-15)5-26-29(24,25)28-12;/h1-4,6,9,11-12,15,23H,5H2,(H,24,25)(H2,18,19,20);/q;+1/p-1/t9-,11-,12-,15-;/m1./s1
InChIKey
YIJFVHMIFGLKQL-DNBRLMRSSA-M
Canonic Smiles
O[C@@H]1[C@@H]2OP(=O)([O-])OC[C@H]2O[C@H]1n1c(Sc2ccc(cc2)Cl)nc2c1ncnc2N.[Na+]
Isomeric Smiles
[Na+].Nc1ncnc2c1nc(Sc1ccc(Cl)cc1)n2[C@@H]1O[C@@H]2COP(=O)([O-])O[C@H]2[C@H]1O
Calculated Properties
JChem
Acid pKa
1.8322334
H Acceptors
8
H Donor
2
LogD (pH = 5.5)
-0.2596107
LogD (pH = 7.4)
-0.21795417
Log P
-0.46497026
Molar Refractivity
106.13
Polarizability
42.209587
Polar Surface Area
157.67
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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