Molecule

ID:77070

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃
Molecular Mass
227.30488
Exact Mass
227.14224756
Charge
0
InChI
InChI=1S/C14H17N3/c1-10(2)9-11-3-5-12(6-4-11)13-7-8-16-14(15)17-13/h3-8,10H,9H2,1-2H3,(H2,15,16,17)
InChIKey
WWJXSHWLDMNHHR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1ccc(cc1)c1ccnc(n1)N)C
Isomeric Smiles
n1c(nccc1c1ccc(cc1)CC(C)C)N
Calculated Properties
JChem
Acid pKa
16.544209
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.6019201
LogD (pH = 7.4)
3.6219866
Log P
3.6222491
Molar Refractivity
70.9247
Polarizability
27.981897
Polar Surface Area
51.8
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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