Molecule

ID:101324

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₁N₃O₄
Molecular Mass
307.34494
Exact Mass
307.15320617
Charge
0
InChI
InChI=1S/C15H21N3O4/c1-15(2,3)22-14(21)18-8-6-17(7-9-18)12-10-11(13(19)20)4-5-16-12/h4-5,10H,6-9H2,1-3H3,(H,19,20)
InChIKey
RKTBSIAAAOXTJP-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCN(CC1)c1nccc(c1)C(=O)O)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CCN(c2cc(C(=O)O)ccn2)CC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
0.89266187
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.16536984
LogD (pH = 7.4)
-0.2390247
Log P
0.17408273
Molar Refractivity
81.6499
Polarizability
30.717525
Polar Surface Area
82.97
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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