Molecule

ID:13574

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁ClN₄
Molecular Mass
198.65274
Exact Mass
198.06722405
Charge
0
InChI
InChI=1S/C8H11ClN4/c9-7-6(10)8(12-5-11-7)13-3-1-2-4-13/h5H,1-4,10H2
InChIKey
HGBSHFZMWYKLPY-UHFFFAOYSA-N
Canonic Smiles
Nc1c(ncnc1Cl)N1CCCC1
Isomeric Smiles
c1(c(ncnc1N1CCCC1)Cl)N
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1522368
LogD (pH = 7.4)
1.1533164
Log P
1.1533302
Molar Refractivity
55.5719
Polarizability
19.43935
Polar Surface Area
55.04
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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