Molecule

ID:60890

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₇N₅O₂
Molecular Mass
335.35988
Exact Mass
335.13822481
Charge
0
InChI
InChI=1S/C18H17N5O2/c1-12-11-16(24)22-18(20-12)23-17(19)21-13-7-9-15(10-8-13)25-14-5-3-2-4-6-14/h2-11H,1H3,(H4,19,20,21,22,23,24)
InChIKey
KJFCEDOEAVKEPY-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(=O)cc([nH]1)C)Nc1ccc(cc1)Oc1ccccc1
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1ccc(Oc2ccccc2)cc1
Calculated Properties
JChem
Acid pKa
8.705157
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
0.66968954
LogD (pH = 7.4)
2.165307
Log P
2.3484454
Molar Refractivity
107.056
Polarizability
35.669884
Polar Surface Area
98.6
Rotatable Bonds
4
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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