Molecule

ID:44528

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O
Molecular Mass
221.29876
Exact Mass
221.15281224
Charge
0
InChI
InChI=1S/C12H19N3O/c1-14-4-6-15(7-5-14)12-3-2-11(13)8-10(12)9-16/h2-3,8,16H,4-7,9,13H2,1H3
InChIKey
RJIWXFXUGNZHKX-UHFFFAOYSA-N
Canonic Smiles
OCc1cc(N)ccc1N1CCN(CC1)C
Isomeric Smiles
N1(c2c(cc(cc2)N)CO)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
15.050007
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.225016
LogD (pH = 7.4)
-0.24995339
Log P
0.33213353
Molar Refractivity
68.053
Polarizability
25.066689
Polar Surface Area
52.73
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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