Molecule

ID:24794

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃
Molecular Mass
137.18234
Exact Mass
137.09529737
Charge
0
InChI
InChI=1S/C7H11N3/c8-4-6-3-7(10-9-6)5-1-2-5/h3,5H,1-2,4,8H2,(H,9,10)
InChIKey
HBZWOJBTQUEVIF-UHFFFAOYSA-N
Canonic Smiles
NCc1n[nH]c(c1)C1CC1
Isomeric Smiles
c1([nH]nc(c1)CN)C1CC1
Calculated Properties
JChem
Acid pKa
14.256918
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
-2.5512087
LogD (pH = 7.4)
-0.9265917
Log P
0.10800078
Molar Refractivity
40.0397
Polarizability
15.214683
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
No Data Available
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Molecule Details
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References
Bioactivity
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