Molecule

ID:12332

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅N₃O₃
Molecular Mass
285.2979
Exact Mass
285.11134136
Charge
0
InChI
InChI=1S/C15H15N3O3/c19-14(1-2-15(20)21)18-6-4-13-11(9-18)7-10-8-16-5-3-12(10)17-13/h3,5,7-8H,1-2,4,6,9H2,(H,20,21)
InChIKey
DSNBWMMEKUJJHZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)N1CCc2c(C1)cc1c(n2)ccnc1
Isomeric Smiles
C(=O)(CCC(=O)N1Cc2cc3c(nc2CC1)ccnc3)O
Calculated Properties
JChem
Acid pKa
3.829523
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.4556916
LogD (pH = 7.4)
-3.122752
Log P
-0.61968803
Molar Refractivity
74.2614
Polarizability
29.925253
Polar Surface Area
83.39
Rotatable Bonds
3
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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