Molecule

ID:115981

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁N₅O
Molecular Mass
193.20584
Exact Mass
193.09636
Charge
0
InChI
InChI=1S/C8H11N5O/c1-5(2)13-4-3-6(12-13)7-10-11-8(9)14-7/h3-5H,1-2H3,(H2,9,11)
InChIKey
CZUQMHQKYVUHQD-UHFFFAOYSA-N
Canonic Smiles
CC(n1ccc(n1)c1nnc(o1)N)C
Isomeric Smiles
c1(c2nn(cc2)C(C)C)oc(nn1)N
Calculated Properties
JChem
Acid pKa
12.111837
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.4218721
LogD (pH = 7.4)
0.42186525
Log P
0.4218732
Molar Refractivity
73.9577
Polarizability
19.164946
Polar Surface Area
82.76
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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