Molecule

ID:44020

General Information
Structure
MolImage
Molecular Formula
C₈H₁₃ClN₄O
Molecular Mass
216.66802
Exact Mass
216.07778874
Charge
0
InChI
InChI=1S/C8H13ClN4O/c1-8(2,3)13-7(14)6(9)5(12-10)4-11-13/h4,12H,10H2,1-3H3
InChIKey
KJQHTWXBNSBDBQ-UHFFFAOYSA-N
Canonic Smiles
NNc1cnn(c(=O)c1Cl)C(C)(C)C
Isomeric Smiles
c1(=O)c(c(cnn1C(C)(C)C)NN)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.2554061
LogD (pH = 7.4)
0.31595865
Log P
0.31678796
Molar Refractivity
68.0563
Polarizability
20.910192
Polar Surface Area
70.72
Rotatable Bonds
2
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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