Molecule

ID:33637

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O
Molecular Mass
203.24042
Exact Mass
203.10586205
Charge
0
InChI
InChI=1S/C11H13N3O/c12-8-11(10-2-1-3-13-9-10)14-4-6-15-7-5-14/h1-3,9,11H,4-7H2
InChIKey
SFXNZFATUMWBHR-UHFFFAOYSA-N
Canonic Smiles
N#CC(c1cccnc1)N1CCOCC1
Isomeric Smiles
N1(C(C#N)c2cnccc2)CCOCC1
Calculated Properties
JChem
Acid pKa
13.472218
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.21962313
LogD (pH = 7.4)
0.22627226
Log P
0.22635816
Molar Refractivity
56.3275
Polarizability
21.805765
Polar Surface Area
49.15
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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