Molecule

ID:61107

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₇N₅O₂
Molecular Mass
275.30638
Exact Mass
275.13822481
Charge
0
InChI
InChI=1S/C13H17N5O2/c1-9(19)10-7-14-13-15-12(8-20-4)16-18(13)11(10)5-6-17(2)3/h5-7H,8H2,1-4H3/b6-5+
InChIKey
NJFKNWBQIXBURS-AATRIKPKSA-N
Canonic Smiles
COCc1nn2c(n1)ncc(c2/C=C/N(C)C)C(=O)C
Isomeric Smiles
n12c(nc(n2)COC)ncc(c1/C=C/N(C)C)C(=O)C
Calculated Properties
JChem
Acid pKa
15.182898
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
-0.38902348
LogD (pH = 7.4)
0.39554018
Log P
0.42471394
Molar Refractivity
88.3538
Polarizability
28.003405
Polar Surface Area
72.62
Rotatable Bonds
5
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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