Molecule

ID:37071

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄ClN₃O
Molecular Mass
287.74416
Exact Mass
287.08253976
Charge
0
InChI
InChI=1S/C15H14ClN3O/c1-3-4-13-18-15(19-20-13)11-8-10-6-5-9(2)7-12(10)17-14(11)16/h5-8H,3-4H2,1-2H3
InChIKey
GRZBMOBOYOMXMP-UHFFFAOYSA-N
Canonic Smiles
CCCc1onc(n1)c1cc2ccc(cc2nc1Cl)C
Isomeric Smiles
c1c(cc2c(c1)cc(c(n2)Cl)c1noc(n1)CCC)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.937798
LogD (pH = 7.4)
4.937799
Log P
4.937799
Molar Refractivity
90.5824
Polarizability
31.486591
Polar Surface Area
51.81
Rotatable Bonds
3
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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