Molecule

ID:55412

General Information
Structure
MolImage
Molecular Formula
C₄H₈Cl₂N₄O
Molecular Mass
199.03852
Exact Mass
198.00751626
Charge
0
InChI
InChI=1S/C4H6N4O.2ClH/c5-2-1-7-8-3(2)4(6)9;;/h1H,5H2,(H2,6,9)(H,7,8);2*1H
InChIKey
NQSVYLWJBUVZHQ-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1[nH]ncc1N.Cl.Cl
Isomeric Smiles
c1(c(cn[nH]1)N)C(=O)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
14.494548
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-1.1308599
LogD (pH = 7.4)
-1.1308548
Log P
-1.1308547
Molar Refractivity
33.4017
Polarizability
11.228237
Polar Surface Area
97.79
Rotatable Bonds
1
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
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Molecule Details
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References
Bioactivity
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