Molecule

ID:12340

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c15-12-6-8-14(9-7-13-12)10-11-4-2-1-3-5-11/h1-5H,6-10H2,(H,13,15)
InChIKey
DKNOPZCYIDBMNY-UHFFFAOYSA-N
Canonic Smiles
O=C1NCCN(CC1)Cc1ccccc1
Isomeric Smiles
C1N(CCNC(=O)C1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
14.780732
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-2.072867
LogD (pH = 7.4)
-0.33980757
Log P
0.8748471
Molar Refractivity
60.1346
Polarizability
23.383375
Polar Surface Area
32.34
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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