Molecule

ID:23996

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃
Molecular Mass
125.17164
Exact Mass
125.09529737
Charge
0
InChI
InChI=1S/C6H11N3/c1-6-2-4-9(8-6)5-3-7/h2,4H,3,5,7H2,1H3
InChIKey
UMRSLQAZFZWQKA-UHFFFAOYSA-N
Canonic Smiles
Cc1ccn(n1)CCN
Isomeric Smiles
n1n(ccc1C)CCN
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-3.2654812
LogD (pH = 7.4)
-2.438426
Log P
-0.26450777
Molar Refractivity
47.5027
Polarizability
14.023607
Polar Surface Area
43.84
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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