Molecule

ID:66999

General Information
Structure
MolImage
Molecular Formula
C₇H₁₂Cl₂N₄
Molecular Mass
223.10298
Exact Mass
222.04390176
Charge
0
InChI
InChI=1S/C7H10N4.2ClH/c8-7-10-4-5-3-9-2-1-6(5)11-7;;/h4,9H,1-3H2,(H2,8,10,11);2*1H
InChIKey
SJCNOFNINCKBFK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc2c(n1)CCNC2.Cl.Cl
Isomeric Smiles
c1(nc2c(cn1)CNCC2)N.Cl.Cl
Calculated Properties
JChem
Acid pKa
16.714218
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-3.3364465
LogD (pH = 7.4)
-1.6938734
Log P
-0.4723437
Molar Refractivity
43.3485
Polarizability
15.921763
Polar Surface Area
63.83
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
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Molecule Details
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References
Bioactivity
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