Molecule

ID:33948

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₀ClN₃O₂
Molecular Mass
287.7011
Exact Mass
287.04615426
Charge
0
InChI
InChI=1S/C14H10ClN3O2/c15-12-3-1-10(2-4-12)9-17-14-6-5-13(18(19)20)7-11(14)8-16/h1-7,17H,9H2
InChIKey
DFRGSFKVQQQSIJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1NCc1ccc(cc1)Cl)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(NCc2ccc(Cl)cc2)cc1)[O-]
Calculated Properties
JChem
Acid pKa
12.54956
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.5706222
LogD (pH = 7.4)
3.5706222
Log P
3.5706222
Molar Refractivity
78.7155
Polarizability
28.483425
Polar Surface Area
81.64
Rotatable Bonds
4
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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