Molecule

ID:60898

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₅O₂
Molecular Mass
247.25322
Exact Mass
247.10692468
Charge
0
InChI
InChI=1S/C11H13N5O2/c1-7-5-9(17)15-11(14-7)16-10(12)13-6-8-3-2-4-18-8/h2-5H,6H2,1H3,(H4,12,13,14,15,16,17)
InChIKey
XHJCTYOXAVBKRW-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(=O)cc([nH]1)C)NCc1ccco1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)NCc1occc1
Calculated Properties
JChem
Acid pKa
6.682733
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-2.4944127
LogD (pH = 7.4)
-2.24655
Log P
-0.4548983
Molar Refractivity
76.2603
Polarizability
24.117214
Polar Surface Area
102.51
Rotatable Bonds
3
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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