Molecule

ID:31049

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉N₃O
Molecular Mass
245.32016
Exact Mass
245.15281224
Charge
0
InChI
InChI=1S/C14H19N3O/c1-9(2)17-14(18)12(15)7-10-8-16-13-6-4-3-5-11(10)13/h3-6,8-9,12,16H,7,15H2,1-2H3,(H,17,18)
InChIKey
FSURAZIHRDGGRQ-UHFFFAOYSA-N
Canonic Smiles
CC(NC(=O)C(Cc1c[nH]c2c1cccc2)N)C
Isomeric Smiles
c1(c[nH]c2c1cccc2)CC(C(=O)NC(C)C)N
Calculated Properties
JChem
Acid pKa
15.667957
H Acceptors
2
H Donor
3
LogD (pH = 5.5)
-0.99113417
LogD (pH = 7.4)
0.7033114
Log P
1.3664935
Molar Refractivity
72.0891
Polarizability
29.34647
Polar Surface Area
70.91
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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