Molecule

ID:43039

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₂ClN₃O
Molecular Mass
225.67478
Exact Mass
225.0668897
Charge
0
InChI
InChI=1S/C10H12ClN3O/c11-9-8(6-15)10(13-7-12-9)14-4-2-1-3-5-14/h6-7H,1-5H2
InChIKey
IUEHRQABKBYSDT-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c(ncnc1Cl)N1CCCCC1
Isomeric Smiles
c1(c(c(ncn1)Cl)C=O)N1CCCCC1
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.1391625
LogD (pH = 7.4)
2.1393251
Log P
2.1393273
Molar Refractivity
62.0565
Polarizability
22.05555
Polar Surface Area
46.09
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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