Molecule

ID:42449

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₂O
Molecular Mass
174.1992
Exact Mass
174.07931295
Charge
0
InChI
InChI=1S/C10H10N2O/c1-2-7-12-10(13)8-5-3-4-6-9(8)11/h1,3-6H,7,11H2,(H,12,13)
InChIKey
PTBKEYHFNHZYAW-UHFFFAOYSA-N
Canonic Smiles
C#CCNC(=O)c1ccccc1N
Isomeric Smiles
c1(C(=O)NCC#C)c(N)cccc1
Calculated Properties
JChem
Acid pKa
15.251608
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0959269
LogD (pH = 7.4)
1.0967093
Log P
1.0967193
Molar Refractivity
52.3137
Polarizability
18.726976
Polar Surface Area
55.12
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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