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Chemical ID: 4328904
Chemical ID:
4328904
Name [?]:
5-(3-bromophenyl)-3-phenyl-1,2,4-oxadiazole
SMILES [?]:
c1ccc(cc1)c2nc(on2)c3cccc(c3)Br
InChi [?]:
InChI=1/C14H9BrN2O/c15-12-8-4-7-11(9-12)14-16-13(17-18-14)10-5-2-1-3-6-10/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,14,3,5,13,15,17,4,12,16,7,9,18,8,11,10/E:(2,3)(5,6)/rA:18nCCCCCCCNCONCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s9;d7s10;s9;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H9BrN2O |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.90009 |
Area: | 441.198 |
Solvation: | -1.12987 |
Coulombic: | -15.9807 |
Bond Count [?]
All: | 20 |
Single: | 12 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 301.138 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 4.9 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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