Chemical ID: 7331206

COc1cccc(c1C(=O)OCc2nnc(o2)c3ccccc3Br)OC
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

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Descriptor Annotations

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