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Chemical ID: 6779827
Chemical ID:
6779827
Name [?]:
2-(2-bromo-4-methoxy-phenyl)-4-[(2,3-dichlorophenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Br)C2=NC(=Cc3cccc(c3Cl)Cl)C(=O)O2
InChi [?]:
InChI=1/C17H10BrCl2NO3/c1-23-10-5-6-11(12(18)8-10)16-21-14(17(22)24-16)7-9-3-2-4-13(19)15(9)20/h2-8H,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,4,5,13,8,14,3,6,7,18,12,19,10,22,9,21,20,11,23,2,24/rA:24nCOCCCCCCBrCNCCCCCCCCClClCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s18;s12;d22;s10s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H10BrCl2NO3 |
All Atoms: | 34 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8184 |
Area: | 548.871 |
Solvation: | -2.90337 |
Coulombic: | -35.7938 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 3 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 427.076 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 5.73 |
LogP (Chemaxon): | 5.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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