Molecule

ID:57232

General Information
Structure
Molecular Formula
C₇H₁₃N₃
Molecular Mass
139.19822
Exact Mass
139.11094743
Charge
0
InChI
InChI=1S/C7H13N3/c1-5(8)3-7-4-6(2)9-10-7/h4-5H,3,8H2,1-2H3,(H,9,10)
InChIKey
OHGJHBXVKFERPR-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1n[nH]c(c1)C)N
Isomeric Smiles
[nH]1nc(cc1C)CC(C)N
Calculated Properties
JChem
Acid pKa
15.226977
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-3.0904732
LogD (pH = 7.4)
-2.546866
Log P
-0.0688957
Molar Refractivity
41.972
Polarizability
15.866562
Polar Surface Area
54.7
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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