Molecule

ID:5904

General Information
Structure
MolImage
Molecular Formula
C₂₂H₃₀N₂O₄
Molecular Mass
386.4846
Exact Mass
386.22055745
Charge
0
InChI
InChI=1S/C22H30N2O4/c1-21(2,28-17-6-4-16(27-3)5-7-17)20(26)24-18-14-8-13-9-15(18)12-22(10-13,11-14)19(23)25/h4-7,13-15,18H,8-12H2,1-3H3,(H2,23,25)(H,24,26)/t13-,14-,15+,18-,22-
InChIKey
MNVKIDPRYUGTTG-YINOZDTMSA-N
Canonic Smiles
COc1ccc(cc1)OC(C(=O)N[C@@H]1[C@@H]2C[C@H]3C[C@H]1C[C@](C2)(C3)C(=O)N)(C)C
Isomeric Smiles
C1[C@H]2C[C@@]3(C[C@@H](C[C@@H]1C3)[C@H]2NC(=O)C(C)(C)Oc1ccc(cc1)OC)C(=O)N
Calculated Properties
JChem
Acid pKa
14.843046
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.4147413
LogD (pH = 7.4)
2.4147496
Log P
2.4147499
Molar Refractivity
104.4598
Polarizability
41.389626
Polar Surface Area
90.65
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.84
LOG S
-4.52
Solubility (Water)
1.17e-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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