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Chemical ID: 7331206
Chemical ID:
7331206
Name [?]:
[5-(2-bromophenyl)-1,3,4-oxadiazol-2-yl]methyl 2,6-dimethoxybenzoate
SMILES [?]:
COc1cccc(c1C(=O)OCc2nnc(o2)c3ccccc3Br)OC
InChi [?]:
InChI=1/C18H15BrN2O5/c1-23-13-8-5-9-14(24-2)16(13)18(22)25-10-15-20-21-17(26-15)11-6-3-4-7-12(11)19/h3-9H,10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,20,21,5,19,22,4,6,12,18,23,3,7,13,8,16,9,24,14,15,10,2,25,11,17/E:(1,2)(8,9)(13,14)(23,24)/rA:26nCOCCCCCCCOOCCNNCOCCCCCCBrOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s9;s11;s12;d13;s14;d15;s13s16;s16;s18;d19;s20;d21;d18s22;s23;s7;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrN2O5 |
All Atoms: | 41 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.37836 |
Area: | 583.243 |
Solvation: | -5.20272 |
Coulombic: | -49.2091 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 419.226 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.18 |
LogP (Chemaxon): | 2.78 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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