Molecule

ID:35797

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₃
Molecular Mass
291.34554
Exact Mass
291.15829155
Charge
0
InChI
InChI=1S/C15H21N3O3/c1-17-8-10-18(11-9-17)13-4-2-12(3-5-13)16-14(19)6-7-15(20)21/h2-5H,6-11H2,1H3,(H,16,19)(H,20,21)
InChIKey
MRPFHGFSGJBYSV-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)c1ccc(cc1)NC(=O)CCC(=O)O
Isomeric Smiles
N1(c2ccc(NC(=O)CCC(=O)O)cc2)CCN(CC1)C
Calculated Properties
JChem
Acid pKa
3.8552454
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-1.7270517
LogD (pH = 7.4)
-1.8244274
Log P
-1.7249424
Molar Refractivity
82.293
Polarizability
30.565922
Polar Surface Area
72.88
Rotatable Bonds
5
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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