Molecule

ID:118417

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂O
Molecular Mass
204.26824
Exact Mass
204.12626314
Charge
0
InChI
InChI=1S/C12H16N2O/c1-2-12(15)14-6-5-9-3-4-11(13)7-10(9)8-14/h3-4,7H,2,5-6,8,13H2,1H3
InChIKey
KRNRBYHFOXHYTI-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)N1Cc2cc(N)ccc2CC1
Isomeric Smiles
N1(C(=O)CC)Cc2c(CC1)ccc(c2)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.0318501
LogD (pH = 7.4)
1.052762
Log P
1.0530354
Molar Refractivity
61.5088
Polarizability
22.989983
Polar Surface Area
46.33
Rotatable Bonds
1
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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