Molecule

ID:2513

General Information
Structure
MolImage
Molecular Formula
C₂₀H₂₁N₃O₅
Molecular Mass
383.39784
Exact Mass
383.14812079
Charge
0
InChI
InChI=1S/C20H21N3O5/c1-3-22(4-2)14-6-5-13-11-15(20(27)28-16(13)12-14)19(26)21-9-10-23-17(24)7-8-18(23)25/h5-6,9-12H,3-4,7-8H2,1-2H3,(H,21,26)/b10-9-
InChIKey
OJBZDUMTXGGVSP-KTKRTIGZSA-N
Canonic Smiles
CCN(c1ccc2c(c1)oc(=O)c(c2)C(=O)N/C=C\N1C(=O)CCC1=O)CC
Isomeric Smiles
C1CC(=O)N(C1=O)/C=C\NC(=O)c1c(=O)oc2c(c1)ccc(N(CC)CC)c2
Calculated Properties
JChem
Acid pKa
13.664339
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7225592
LogD (pH = 7.4)
0.7414933
Log P
0.7417403
Molar Refractivity
102.8543
Polarizability
38.669968
Polar Surface Area
96.02
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.99
LOG S
-3.59
Solubility (Water)
9.84e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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