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Chemical ID: 7219119
Chemical ID:
7219119
Name [?]:
N-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-4,5,6,7-tetrahydrobenzo[d]isoxazole-3-carboxamide
SMILES [?]:
CC1CCc2c(c(no2)C(=O)Nc3ccc4c(c3)OCCO4)C1
InChi [?]:
InChI=1/C17H18N2O4/c1-10-2-4-13-12(8-10)16(19-23-13)17(20)18-11-3-5-14-15(9-11)22-7-6-21-14/h3,5,9-10H,2,4,6-8H2,1H3,(H,18,20)
InChi Info:
AuxInfo=1/1/N:1,3,14,4,15,21,20,23,18,2,13,6,5,16,17,7,10,12,8,11,22,19,9/rA:23cCCCCCCCNOCONCCCCCCOCCOC/rB:s1;s2;s3;s4;d5;s6;d7;s5s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s17;s19;s20;s16s21;s2s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2O4 |
All Atoms: | 41 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.72238 |
Area: | 496.316 |
Solvation: | -3.68552 |
Coulombic: | -42.1532 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.336 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.52 |
LogP (Chemaxon): | 2.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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