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Chemical ID: 7219082
Chemical ID:
7219082
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-tert-butyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide
SMILES [?]:
CC(C)(C)C1CCc2c(c(no2)C(=O)Nc3ccc4c(c3)OCCO4)C1
InChi [?]:
InChI=1/C20H24N2O4/c1-20(2,3)12-4-6-15-14(10-12)18(22-26-15)19(23)21-13-5-7-16-17(11-13)25-9-8-24-16/h5,7,11-12H,4,6,8-10H2,1-3H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,3,4,6,17,7,18,24,23,26,21,5,16,9,8,19,20,10,13,2,15,11,14,25,22,12/E:(1,2,3)/rA:26cCCCCCCCCCCNOCONCCCCCCOCCOC/rB:s1;s2;s2;s2;s5;s6;s7;d8;s9;d10;s8s11;s10;d13;s13;s15;s16;d17;s18;d19;d16s20;s20;s22;s23;s19s24;s5s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H24N2O4 |
All Atoms: | 50 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1659 |
Area: | 553.497 |
Solvation: | -3.67156 |
Coulombic: | -42.9221 |
Bond Count [?]
All: | 29 |
Single: | 23 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 356.416 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.2 |
LogP (Chemaxon): | 3.66 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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