Molecule

ID:55760

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃Cl₂N₅O
Molecular Mass
254.11702
Exact Mass
253.04971542
Charge
0
InChI
InChI=1S/C7H11N5O.2ClH/c8-10-7(13)6-4-3-9-2-1-5(4)11-12-6;;/h9H,1-3,8H2,(H,10,13)(H,11,12);2*1H
InChIKey
PQVSNPKFHPDHAY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)c1n[nH]c2c1CNCC2.Cl.Cl
Isomeric Smiles
C1CNCc2c1[nH]nc2C(=O)NN.Cl.Cl
Calculated Properties
JChem
Acid pKa
11.732035
H Acceptors
4
H Donor
4
LogD (pH = 5.5)
-4.19608
LogD (pH = 7.4)
-2.4866898
Log P
-1.4930183
Molar Refractivity
49.4814
Polarizability
17.702818
Polar Surface Area
95.83
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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