Molecule

ID:17781

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c16-12(17)4-6-14-7-9-15(10-8-14)11-3-1-2-5-13-11/h1-3,5H,4,6-10H2,(H,16,17)
InChIKey
XQYZTEXKRYMSQG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCN1CCN(CC1)c1ccccn1
Isomeric Smiles
N1(c2ccccn2)CCN(CC1)CCC(=O)O
Calculated Properties
JChem
Acid pKa
3.2495646
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.8443785
LogD (pH = 7.4)
-1.7568369
Log P
-1.7172917
Molar Refractivity
65.4773
Polarizability
24.781961
Polar Surface Area
56.67
Rotatable Bonds
4
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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