Molecule

ID:31038

General Information
Structure
MolImage
Molecular Formula
C₆H₁₁N₃O
Molecular Mass
141.17104
Exact Mass
141.09021199
Charge
0
InChI
InChI=1S/C6H11N3O/c1-5-4-6(7)9(8-5)2-3-10/h4,10H,2-3,7H2,1H3
InChIKey
ANQYOZSPKNDFPD-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)CCO)N
Isomeric Smiles
n1(c(cc(n1)C)N)CCO
Calculated Properties
JChem
Acid pKa
15.395019
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.923792
LogD (pH = 7.4)
-0.8976052
Log P
-0.8972609
Molar Refractivity
49.7989
Polarizability
14.284864
Polar Surface Area
64.07
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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