Molecule

ID:117662

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c18-14(19)10-5-7-17(8-6-10)9-13-15-11-3-1-2-4-12(11)16-13/h1-4,10H,5-9H2,(H,15,16)(H,18,19)
InChIKey
TWTNYIPWRNJLJV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)Cc1nc2c([nH]1)cccc2
Isomeric Smiles
n1c([nH]c2c1cccc2)CN1CCC(C(=O)O)CC1
Calculated Properties
JChem
Acid pKa
3.8909488
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.330093
LogD (pH = 7.4)
-1.4839951
Log P
-1.3300592
Molar Refractivity
71.2201
Polarizability
28.838991
Polar Surface Area
69.22
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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