Molecule

ID:16723

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇N₃O₂
Molecular Mass
235.28228
Exact Mass
235.1320768
Charge
0
InChI
InChI=1S/C12H17N3O2/c13-9-3-4-11-10(8-9)14-12(2-1-6-16)15(11)5-7-17/h3-4,8,16-17H,1-2,5-7,13H2
InChIKey
VCQBLGIRMRHFLB-UHFFFAOYSA-N
Canonic Smiles
OCCn1c(CCCO)nc2c1ccc(c2)N
Isomeric Smiles
c12n(c(nc1cc(cc2)N)CCCO)CCO
Calculated Properties
JChem
Acid pKa
15.337437
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
-1.5326012
LogD (pH = 7.4)
-0.5308177
Log P
-0.20435728
Molar Refractivity
66.4552
Polarizability
26.059328
Polar Surface Area
84.3
Rotatable Bonds
5
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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