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Chemical ID: 6770129
Chemical ID:
6770129
Name [?]:
4-[(5-bromo-2-methoxy-phenyl)methylene]-2-(2-chloro-4-methoxy-phenyl)-oxazol-5-one
SMILES [?]:
COc1ccc(c(c1)Cl)C2=NC(=Cc3cc(ccc3OC)Br)C(=O)O2
InChi [?]:
InChI=1/C18H13BrClNO4/c1-23-12-4-5-13(14(20)9-12)17-21-15(18(22)25-17)8-10-7-11(19)3-6-16(10)24-2/h3-9H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,21,17,4,5,18,15,13,8,14,16,3,6,7,12,19,10,23,22,9,11,24,2,20,25/rA:25nCOCCCCCCClCNCCCCCCCCOCBrCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s6;d10;s11;w12;s13;s14;d15;s16;d17;d14s18;s19;s20;s16;s12;d23;s10s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H13BrClNO4 |
All Atoms: | 38 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.93162 |
Area: | 558.479 |
Solvation: | -4.03035 |
Coulombic: | -41.9412 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 422.657 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 5.03 |
LogP (Chemaxon): | 4.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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