Molecule

ID:115914

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₃
Molecular Mass
275.30308
Exact Mass
275.12699142
Charge
0
InChI
InChI=1S/C14H17N3O3/c18-12(8-17-5-3-15-4-6-17)10-1-2-13-11(7-10)16-14(19)9-20-13/h1-2,7,15H,3-6,8-9H2,(H,16,19)
InChIKey
JNQNKWVWUKLUAW-UHFFFAOYSA-N
Canonic Smiles
O=C1COc2c(N1)cc(cc2)C(=O)CN1CCNCC1
Isomeric Smiles
N1c2cc(C(=O)CN3CCNCC3)ccc2OCC1=O
Calculated Properties
JChem
Acid pKa
11.487598
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-3.4204443
LogD (pH = 7.4)
-2.0404747
Log P
-0.3321684
Molar Refractivity
75.4123
Polarizability
28.598682
Polar Surface Area
70.67
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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