Molecule

ID:35396

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c1-11-2-4-12(5-3-11)15-13(17)10-16-8-6-14-7-9-16/h2-5,14H,6-10H2,1H3,(H,15,17)
InChIKey
MDAZMMIENIDQQN-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1ccc(cc1)C)CN1CCNCC1
Isomeric Smiles
C(=O)(Nc1ccc(cc1)C)CN1CCNCC1
Calculated Properties
JChem
Acid pKa
13.804834
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.9411625
LogD (pH = 7.4)
-0.4401044
Log P
1.0799477
Molar Refractivity
70.1466
Polarizability
26.66465
Polar Surface Area
44.37
Rotatable Bonds
3
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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