Molecule

ID:4408

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃BrN₃O₈P
Molecular Mass
402.092581
Exact Mass
400.96236302
Charge
0
InChI
InChI=1S/C9H13BrN3O8P/c10-3-1-13(9(16)12-7(3)11)8-6(15)5(14)4(21-8)2-20-22(17,18)19/h1,4-6,8,14-15H,2H2,(H2,11,12,16)(H2,17,18,19)/t4-,5-,6+,8-/m1/s1
InChIKey
KOHPTSGPCYTYFB-MNCSTQPFSA-N
Canonic Smiles
O[C@H]1[C@H](O)[C@H](O[C@H]1n1cc(Br)c(nc1=O)N)COP(=O)(O)O
Isomeric Smiles
Nc1nc(=O)n(cc1Br)[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.2256521
H Acceptors
9
H Donor
5
LogD (pH = 5.5)
-4.537114
LogD (pH = 7.4)
-5.625424
Log P
-2.0955896
Molar Refractivity
73.027
Polarizability
29.152063
Polar Surface Area
175.14
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.37
LOG S
-1.5
Solubility (Water)
1.27e+01 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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