Molecule

ID:3583

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₄O₇P
Molecular Mass
366.651641
Exact Mass
366.01321305
Charge
0
InChI
InChI=1S/C10H12ClN4O7P/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20/h2-4,6-7,10,16-17H,1H2,(H2,18,19,20)/t4-,6-,7+,10+/m0/s1
InChIKey
ALOBOMYIOYNCBS-FCIPNVEPSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1n1cnc2c1ncnc2Cl)COP(=O)(O)O
Isomeric Smiles
O[C@H]1[C@H](COP(=O)(O)O)O[C@H]([C@@H]1O)n1cnc2c1ncnc2Cl
Calculated Properties
JChem
Acid pKa
1.2776111
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-3.595341
LogD (pH = 7.4)
-4.686346
Log P
-2.7337902
Molar Refractivity
74.9207
Polarizability
29.98918
Polar Surface Area
160.05
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.89
LOG S
-2.33
Solubility (Water)
1.87e+00 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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