Molecule
ID:124827
General Information
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-15(2)8-4-7-14-12(16)10-5-3-6-11(13)9-10/h3,5-6,9H,4,7-8,13H2,1-2H3,(H,14,16)
InChIKey
QXBMROQQUFZCEN-UHFFFAOYSA-N
Canonic Smiles
CN(CCCNC(=O)c1cccc(c1)N)C
Isomeric Smiles
C(=O)(c1cc(N)ccc1)NCCCN(C)C
Calculated Properties
JChem
Acid pKa
15.149288
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-3.0288153
LogD (pH = 7.4)
-1.5954334
Log P
0.2972405
Molar Refractivity
67.618
Polarizability
25.03315
Polar Surface Area
58.36
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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