Molecule

ID:59213

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄ClN₃O
Molecular Mass
251.71206
Exact Mass
251.08253976
Charge
0
InChI
InChI=1S/C12H14ClN3O/c1-17-7-6-14-12-9-4-2-3-5-10(9)15-11(8-13)16-12/h2-5H,6-8H2,1H3,(H,14,15,16)
InChIKey
ORQYDFRXJHRJNM-UHFFFAOYSA-N
Canonic Smiles
COCCNc1nc(CCl)nc2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(nc(n2)CCl)NCCOC
Calculated Properties
JChem
Acid pKa
18.643278
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5731406
LogD (pH = 7.4)
2.5836723
Log P
2.5838082
Molar Refractivity
69.7289
Polarizability
27.055227
Polar Surface Area
47.04
Rotatable Bonds
5
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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