Molecule

ID:17228

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃
Molecular Mass
125.17164
Exact Mass
125.09529737
Charge
0
InChI
InChI=1S/C6H11N3/c1-7-3-2-6-4-8-9-5-6/h4-5,7H,2-3H2,1H3,(H,8,9)
InChIKey
XTWUIUOKJXWWOJ-UHFFFAOYSA-N
Canonic Smiles
CNCCc1c[nH]nc1
Isomeric Smiles
c1(cn[nH]c1)CCNC
Calculated Properties
JChem
Acid pKa
15.52058
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.0908885
LogD (pH = 7.4)
-2.3370159
Log P
0.12443984
Molar Refractivity
37.7484
Polarizability
14.106092
Polar Surface Area
40.71
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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