Molecule

ID:103935

General Information
Structure
MolImage
Molecular Formula
C₉H₁₇Cl₂N₅O₃
Molecular Mass
314.16898
Exact Mass
313.07084479
Charge
0
InChI
InChI=1S/C9H15N5O3.2ClH/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);2*1H
InChIKey
RKSUYBCOVNCALL-UHFFFAOYSA-N
Canonic Smiles
CC(C(C1CNc2c(N1)c(=O)[nH]c(n2)N)O)O.Cl.Cl
Isomeric Smiles
Cl.Cl.CC(O)C(O)C1CNc2c(N1)c(=O)[nH]c(N)n2
Calculated Properties
JChem
Acid pKa
11.118297
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-2.373985
LogD (pH = 7.4)
-2.3219085
Log P
-2.3211265
Molar Refractivity
68.6334
Polarizability
22.361328
Polar Surface Area
132.0
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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