Molecule

ID:38378

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₄
Molecular Mass
200.66862
Exact Mass
200.08287412
Charge
0
InChI
InChI=1S/C8H13ClN4/c1-3-13(4-2)7-5-6(9)11-8(10)12-7/h5H,3-4H2,1-2H3,(H2,10,11,12)
InChIKey
JZPXSIGRVGTURL-UHFFFAOYSA-N
Canonic Smiles
CCN(c1cc(Cl)nc(n1)N)CC
Isomeric Smiles
c1(nc(cc(n1)Cl)N(CC)CC)N
Calculated Properties
JChem
Acid pKa
16.378998
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.0276399
LogD (pH = 7.4)
2.1383193
Log P
2.1399348
Molar Refractivity
57.4741
Polarizability
20.147943
Polar Surface Area
55.04
Rotatable Bonds
3
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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