Molecule

ID:31240

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃
Molecular Mass
275.30308
Exact Mass
275.12699142
Charge
0
InChI
InChI=1S/C14H17N3O3/c18-14(19)10-17-12-4-2-1-3-11(12)15-13(17)9-16-5-7-20-8-6-16/h1-4H,5-10H2,(H,18,19)
InChIKey
APEIPEJRELBPRR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1c(CN2CCOCC2)nc2c1cccc2
Isomeric Smiles
c1(n(c2c(n1)cccc2)CC(=O)O)CN1CCOCC1
Calculated Properties
JChem
Acid pKa
3.7538874
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.0815494
LogD (pH = 7.4)
-2.4374027
Log P
-0.90459806
Molar Refractivity
72.894
Polarizability
29.53277
Polar Surface Area
67.59
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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