Molecule

ID:37541

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₄N₂O
Molecular Mass
178.23096
Exact Mass
178.11061308
Charge
0
InChI
InChI=1S/C10H14N2O/c13-10-4-2-1-3-9(10)7-12-6-5-11-8-12/h5-6,8-9H,1-4,7H2
InChIKey
YPTDHTJAAQJZLQ-UHFFFAOYSA-N
Canonic Smiles
O=C1CCCCC1Cn1cncc1
Isomeric Smiles
c1nccn1CC1C(=O)CCCC1
Calculated Properties
JChem
Acid pKa
19.504936
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
0.8151933
LogD (pH = 7.4)
1.2794572
Log P
1.3474383
Molar Refractivity
50.2448
Polarizability
19.376507
Polar Surface Area
34.89
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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