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Chemical ID: 5641902
Chemical ID:
5641902
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-[(4-bromophenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(cc1C2=NC(=Cc3ccc(cc3)Br)C(=O)O2)Br
InChi [?]:
InChI=1/C17H11Br2NO3/c1-22-15-7-6-12(19)9-13(15)16-20-14(17(21)23-16)8-10-2-4-11(18)5-3-10/h2-9H,1H3
InChi Info:
AuxInfo=1/0/N:1,14,18,15,17,5,4,12,7,13,16,6,8,11,3,9,20,19,23,10,21,2,22/E:(2,3)(4,5)/rA:23nCOCCCCCCCNCCCCCCCCBrCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;w11;s12;s13;d14;s15;d16;d13s17;s16;s11;d20;s9s20;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11Br2NO3 |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2218 |
Area: | 517.751 |
Solvation: | -2.72202 |
Coulombic: | -35.5446 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 437.082 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.29 |
LogP (Chemaxon): | 4.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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