Molecule

ID:16437

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅N₃O
Molecular Mass
205.2563
Exact Mass
205.12151212
Charge
0
InChI
InChI=1S/C11H15N3O/c1-8-3-4-9-10(7-8)14-11(13-9)12-5-2-6-15/h3-4,7,15H,2,5-6H2,1H3,(H2,12,13,14)
InChIKey
QJZMLNRFAVEYRV-UHFFFAOYSA-N
Canonic Smiles
OCCCNc1nc2c([nH]1)ccc(c2)C
Isomeric Smiles
n1c([nH]c2c1cc(cc2)C)NCCCO
Calculated Properties
JChem
Acid pKa
12.697901
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
-0.010789722
LogD (pH = 7.4)
1.0118086
Log P
1.2998112
Molar Refractivity
60.8345
Polarizability
23.689217
Polar Surface Area
60.94
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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