Molecule

ID:123776

General Information
Structure
Molecular Formula
C₁₃H₁₉N₃O
Molecular Mass
233.30946
Exact Mass
233.15281224
Charge
0
InChI
InChI=1S/C13H19N3O/c1-15(2)12-6-5-10(9-11(12)14)13(17)16-7-3-4-8-16/h5-6,9H,3-4,7-8,14H2,1-2H3
InChIKey
OQQKDPJSVUXPPU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(c(c1)N)N(C)C)N1CCCC1
Isomeric Smiles
C(=O)(N1CCCC1)c1cc(c(cc1)N(C)C)N
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9532229
LogD (pH = 7.4)
0.9561166
Log P
0.95615363
Molar Refractivity
71.5998
Polarizability
25.757952
Polar Surface Area
49.57
Rotatable Bonds
2
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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