Molecule

ID:80935

General Information
Structure
Molecular Formula
C₁₄H₁₆N₄O₃
Molecular Mass
288.30184
Exact Mass
288.12224039
Charge
0
InChI
InChI=1S/C14H16N4O3/c15-18-12(13(19)16-8-9-4-3-7-21-9)17-11-6-2-1-5-10(11)14(18)20/h1-2,5-6,9H,3-4,7-8,15H2,(H,16,19)
InChIKey
WTSBOACMCUBSMH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1nc2ccccc2c(=O)n1N)NCC1CCCO1
Isomeric Smiles
n1(c(nc2ccccc2c1=O)C(=O)NCC1OCCC1)N
Calculated Properties
JChem
Acid pKa
13.031281
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.27181885
LogD (pH = 7.4)
0.27187973
Log P
0.27188143
Molar Refractivity
78.6425
Polarizability
28.685305
Polar Surface Area
97.02
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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