Molecule

ID:14633

General Information
Structure
MolImage
Molecular Formula
C₇H₇N₅
Molecular Mass
161.16398
Exact Mass
161.07014525
Charge
0
InChI
InChI=1S/C7H7N5/c8-6-3-1-5(2-4-6)7-9-11-12-10-7/h1-4H,8H2,(H,9,10,11,12)
InChIKey
KTPONJJKCBOJCQ-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)c1nnn[nH]1
Isomeric Smiles
c1(c2[nH]nnn2)ccc(cc1)N
Calculated Properties
JChem
Acid pKa
7.592529
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.1679795
LogD (pH = 7.4)
0.9643195
Log P
1.1719033
Molar Refractivity
58.1206
Polarizability
16.7956
Polar Surface Area
80.48
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
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Molecule Details
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References
Bioactivity
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