Molecule

ID:65578

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₀ClN₃O
Molecular Mass
235.6696
Exact Mass
235.05123964
Charge
0
InChI
InChI=1S/C11H10ClN3O/c1-11(2,3)10-15-7-8(16-10)6(4-13)5-14-9(7)12/h5H,1-3H3
InChIKey
ZHPGDUZRJLAWCR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cnc(c2c1oc(n2)C(C)(C)C)Cl
Isomeric Smiles
c1(cnc(c2c1oc(n2)C(C)(C)C)Cl)C#N
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.7051122
LogD (pH = 7.4)
2.7051122
Log P
2.7051122
Molar Refractivity
60.297
Polarizability
24.032272
Polar Surface Area
62.71
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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