Molecule

ID:123797

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c14-11-4-6-12(7-5-11)15-13(17)10-16-8-2-1-3-9-16/h4-7H,1-3,8-10,14H2,(H,15,17)
InChIKey
DZMDLTMWYNWMFK-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)N)CN1CCCCC1
Isomeric Smiles
C(=O)(Nc1ccc(N)cc1)CN1CCCCC1
Calculated Properties
JChem
Acid pKa
14.946017
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8214241
LogD (pH = 7.4)
0.79924434
Log P
1.1238948
Molar Refractivity
71.1924
Polarizability
26.352118
Polar Surface Area
58.36
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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