Molecule

ID:132581

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂N₅O
Molecular Mass
254.11702
Exact Mass
253.04971542
Charge
0
InChI
InChI=1S/C7H11N5O.2ClH/c1-3-2-9-5-4(10-3)6(13)12-7(8)11-5;;/h3,10H,2H2,1H3,(H4,8,9,11,12,13);2*1H
InChIKey
MKQLORLCFAZASZ-UHFFFAOYSA-N
Canonic Smiles
CC1CNc2c(N1)c(O)nc(n2)N.Cl.Cl
Isomeric Smiles
CC1CNc2c(c(nc(n2)N)O)N1.Cl.Cl
Calculated Properties
JChem
Acid pKa
13.321375
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.025842153
LogD (pH = 7.4)
-0.024466492
Log P
-0.024448402
Molar Refractivity
52.814
Polarizability
17.432838
Polar Surface Area
96.09
Rotatable Bonds
0
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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