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Chemical ID: 6770155
Chemical ID:
6770155
Name [?]:
2-(5-bromo-2-methoxy-phenyl)-4-[(2,3,4-trimethoxyphenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(cc1C2=NC(=Cc3ccc(c(c3OC)OC)OC)C(=O)O2)Br
InChi [?]:
InChI=1/C20H18BrNO6/c1-24-15-8-6-12(21)10-13(15)19-22-14(20(23)28-19)9-11-5-7-16(25-2)18(27-4)17(11)26-3/h5-10H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,24,20,22,14,5,15,4,12,7,13,6,8,11,3,16,18,17,9,25,28,10,26,2,23,19,21,27/rA:28nCOCCCCCCCNCCCCCCCCOCOCOCCOOBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;w11;s12;s13;d14;s15;d16;d13s17;s18;s19;s17;s21;s16;s23;s11;d25;s9s25;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18BrNO6 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.57345 |
Area: | 601.129 |
Solvation: | -6.45477 |
Coulombic: | -56.5065 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 448.264 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 7 |
XLogP: | 3.83 |
LogP (Chemaxon): | 3.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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