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Chemical ID: 6207518
Chemical ID:
6207518
Name [?]:
2-(2-chloro-4,5-difluoro-phenyl)-4-[(3,4-dimethoxyphenyl)methylene]oxazol-5-one
SMILES [?]:
COc1ccc(cc1OC)C=C2C(=O)OC(=N2)c3cc(c(cc3Cl)F)F
InChi [?]:
InChI=1/C18H12ClF2NO4/c1-24-15-4-3-9(6-16(15)25-2)5-14-18(23)26-17(22-14)10-7-12(20)13(21)8-11(10)19/h3-8H,1-2H3
InChi Info:
AuxInfo=1/0/N:1,10,5,4,11,7,19,22,6,18,23,20,21,12,3,8,16,13,24,26,25,17,14,2,9,15/rA:26nCOCCCCCCOCCCCOOCNCCCCCCClFF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;w11;s12;d13;s13;s15;s12d16;s16;s18;d19;s20;d21;d18s22;s23;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClF2NO4 |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.3059 |
Area: | 543.068 |
Solvation: | -7.2708 |
Coulombic: | -46.5708 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 379.742 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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