Molecule

ID:53082

General Information
Structure
MolImage
Molecular Formula
C₇H₁₁N₃
Molecular Mass
137.18234
Exact Mass
137.09529737
Charge
0
InChI
InChI=1S/C7H11N3/c8-7-4-6(9-10-7)5-2-1-3-5/h4-5H,1-3H2,(H3,8,9,10)
InChIKey
DELFRVWPWUEOHU-UHFFFAOYSA-N
Canonic Smiles
Nc1[nH]nc(c1)C1CCC1
Isomeric Smiles
c1(cc([nH]n1)N)C1CCC1
Calculated Properties
JChem
Acid pKa
16.085537
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
1.0899563
LogD (pH = 7.4)
1.1105912
Log P
1.1108607
Molar Refractivity
41.7034
Polarizability
14.823464
Polar Surface Area
54.7
Rotatable Bonds
1
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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