Molecule

ID:16981

General Information
Structure
MolImage
Molecular Formula
C₈H₁₅N₃
Molecular Mass
153.2248
Exact Mass
153.1265975
Charge
0
InChI
InChI=1S/C8H15N3/c1-6-8(4-5-9-3)7(2)11-10-6/h9H,4-5H2,1-3H3,(H,10,11)
InChIKey
PEYGUQISYVTMGO-UHFFFAOYSA-N
Canonic Smiles
CNCCc1c(C)n[nH]c1C
Isomeric Smiles
c1(c(n[nH]c1C)C)CCNC
Calculated Properties
JChem
Acid pKa
16.281504
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.7617517
LogD (pH = 7.4)
-2.0117946
Log P
0.45537132
Molar Refractivity
47.4896
Polarizability
17.630983
Polar Surface Area
40.71
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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