Molecule

ID:157

General Information
Structure
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Molecular Formula
C₅H₉N₃
Molecular Mass
111.14506
Exact Mass
111.0796473
Charge
0
InChI
InChI=1S/C5H9N3/c6-3-1-5-2-4-7-8-5/h2,4H,1,3,6H2,(H,7,8)
InChIKey
JXDFEQONERDKSS-UHFFFAOYSA-N
Canonic Smiles
NCCc1ccn[nH]1
Isomeric Smiles
[nH]1nccc1CCN
Calculated Properties
JChem
LogD (pH = 7.4)
-1.97
LogD (pH = 5.5)
-3.21
Log P
-0.28
Rotatable Bonds
2
H Donor
2
H Acceptors
2
Lipinski's Rule of Five
true
Acid pKa
9.11
Polar Surface Area
54.70
Polarizability
12.05
Molar Refractivity
32.40
LOG S
0.04
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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CAS 105-20-4|2-(1H-pyrazol-5-yl)ethan-1-amine|Betazole|Betazol [INN-Spanish]|Histalog|ametazole|Ametazole|Betazolum [INN-Latin]|Betazolo [DCIT]|2-(1H-pyrazol-5-yl)ethanamine|histalog|2-(1H-pyrazol-3... | Molfinder