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Chemical ID: 6436901
Chemical ID:
6436901
Name [?]:
3-(4-bromophenyl)-5-methyl-1,2,4-oxadiazole
SMILES [?]:
Cc1nc(no1)c2ccc(cc2)Br
InChi [?]:
InChI=1/C9H7BrN2O/c1-6-11-9(12-13-6)7-2-4-8(10)5-3-7/h2-5H,1H3
InChi Info:
AuxInfo=1/0/N:1,8,12,9,11,2,7,10,4,13,3,5,6/E:(2,3)(4,5)/rA:13nCCNCNOCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s10;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H7BrN2O |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.69708 |
Area: | 356.674 |
Solvation: | -1.21976 |
Coulombic: | -12.4544 |
Bond Count [?]
All: | 14 |
Single: | 9 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 239.069 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 0 |
XLogP: | 3.19 |
LogP (Chemaxon): | 2.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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