Molecule

ID:54855

General Information
Structure
Molecular Formula
C₁₆H₂₁N₃O₃
Molecular Mass
303.35624
Exact Mass
303.15829155
Charge
0
InChI
InChI=1S/C16H21N3O3/c20-15-17-8-11-19(15)14-6-9-18(10-7-14)16(21)22-12-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,17,20)
InChIKey
FLMRUBYTEPLEJH-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCC(CC1)N1CCNC1=O)OCc1ccccc1
Isomeric Smiles
C1(=O)N(C2CCN(C(=O)OCc3ccccc3)CC2)CCN1
Calculated Properties
JChem
Acid pKa
13.804013
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.73313403
LogD (pH = 7.4)
0.733134
Log P
0.7331341
Molar Refractivity
81.8222
Polarizability
31.554031
Polar Surface Area
61.88
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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