Molecule

ID:115779

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₄
Molecular Mass
295.33424
Exact Mass
295.15320617
Charge
0
InChI
InChI=1S/C14H21N3O4/c1-14(2,3)21-13(19)17-8-4-5-10(9-17)20-12-7-6-11(18)15-16-12/h6-7,10H,4-5,8-9H2,1-3H3,(H,15,18)
InChIKey
DMQJLXRGKKILBX-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCC(C1)Oc1ccc(=O)[nH]n1)OC(C)(C)C
Isomeric Smiles
C(=O)(N1CC(Oc2n[nH]c(=O)cc2)CCC1)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
8.462199
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.1024055
LogD (pH = 7.4)
1.0710036
Log P
1.102825
Molar Refractivity
76.855
Polarizability
29.42787
Polar Surface Area
80.23
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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