Molecule

ID:19368

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₇N₃O₂
Molecular Mass
259.30368
Exact Mass
259.1320768
Charge
0
InChI
InChI=1S/C14H17N3O2/c18-12-14(6-8-15-9-7-14)16-13(19)17(12)10-11-4-2-1-3-5-11/h1-5,15H,6-10H2,(H,16,19)
InChIKey
WJRLGNVYLYHGDS-UHFFFAOYSA-N
Canonic Smiles
O=C1NC2(C(=O)N1Cc1ccccc1)CCNCC2
Isomeric Smiles
N1(C(=O)NC2(C1=O)CCNCC2)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
7.322083
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.775065
LogD (pH = 7.4)
-1.8630408
Log P
-1.6227821
Molar Refractivity
70.7516
Polarizability
27.550777
Polar Surface Area
61.44
Rotatable Bonds
2
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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