Molecule

ID:25156

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₃O
Molecular Mass
231.29358
Exact Mass
231.13716218
Charge
0
InChI
InChI=1S/C13H17N3O/c1-17-10-2-3-11-12(8-10)16-13(15-11)9-4-6-14-7-5-9/h2-3,8-9,14H,4-7H2,1H3,(H,15,16)
InChIKey
BOXYYPUGLOCCOE-UHFFFAOYSA-N
Canonic Smiles
COc1ccc2c(c1)[nH]c(n2)C1CCNCC1
Isomeric Smiles
n1c([nH]c2c1ccc(c2)OC)C1CCNCC1
Calculated Properties
JChem
Acid pKa
12.71423
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.6078823
LogD (pH = 7.4)
-1.2418903
Log P
1.3284754
Molar Refractivity
66.304
Polarizability
27.102089
Polar Surface Area
49.94
Rotatable Bonds
2
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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