Molecule

ID:62136

General Information
Structure
Molecular Formula
C₁₄H₂₁N₃O
Molecular Mass
247.33604
Exact Mass
247.16846231
Charge
0
InChI
InChI=1S/C14H21N3O/c1-10-8-11(5-6-14(18)15-2)9-13(17-10)12-4-3-7-16-12/h8-9,12,16H,3-7H2,1-2H3,(H,15,18)
InChIKey
RTXSMCSBONRABR-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)CCc1cc(C)nc(c1)C1CCCN1
Isomeric Smiles
n1c(cc(cc1C)CCC(=O)NC)C1NCCC1
Calculated Properties
JChem
Acid pKa
15.867673
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-2.520489
LogD (pH = 7.4)
-1.3779486
Log P
0.64356846
Molar Refractivity
71.1322
Polarizability
27.926079
Polar Surface Area
54.02
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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