Molecule

ID:55927

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O
Molecular Mass
219.28288
Exact Mass
219.13716218
Charge
0
InChI
InChI=1S/C12H17N3O/c1-4-14-10-6-8(3)9(13)7-11(10)15(5-2)12(14)16/h6-7H,4-5,13H2,1-3H3
InChIKey
TURFSTYEMSSDCV-UHFFFAOYSA-N
Canonic Smiles
CCn1c2cc(N)c(cc2n(c1=O)CC)C
Isomeric Smiles
c1(=O)n(c2c(n1CC)cc(c(c2)N)C)CC
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6308886
LogD (pH = 7.4)
1.6334863
Log P
1.6335195
Molar Refractivity
65.4654
Polarizability
24.026707
Polar Surface Area
49.57
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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