Molecule

ID:33898

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃
Molecular Mass
175.23032
Exact Mass
175.11094743
Charge
0
InChI
InChI=1S/C10H13N3/c1-8(2)7-13-10-9(6-11)4-3-5-12-10/h3-5,8H,7H2,1-2H3,(H,12,13)
InChIKey
MWUZXVOXGCWJJU-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cccnc1NCC(C)C
Isomeric Smiles
c1(c(C#N)cccn1)NCC(C)C
Calculated Properties
JChem
Acid pKa
18.622866
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.921789
LogD (pH = 7.4)
1.9231905
Log P
1.9232084
Molar Refractivity
53.8742
Polarizability
19.768015
Polar Surface Area
48.71
Rotatable Bonds
3
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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