Molecule

ID:33919

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c15-7-11-2-1-5-16-14(11)17-8-10-3-4-12-13(6-10)19-9-18-12/h1-6H,8-9H2,(H,16,17)
InChIKey
RFIGSAREBPEMQD-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCc1ccc2c(c1)OCO2
Isomeric Smiles
c1(c(C#N)cccn1)NCc1cc2c(OCO2)cc1
Calculated Properties
JChem
Acid pKa
17.064516
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.0253277
LogD (pH = 7.4)
2.0265956
Log P
2.0266118
Molar Refractivity
70.5095
Polarizability
26.305414
Polar Surface Area
67.17
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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