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Chemical ID: 5632398
Chemical ID:
5632398
Name [?]:
2-(3-bromophenyl)-4-[(4-bromo-2-thienyl)methylene]oxazol-5-one
SMILES [?]:
c1cc(cc(c1)Br)C2=NC(=Cc3cc(cs3)Br)C(=O)O2
InChi [?]:
InChI=1/C14H7Br2NO2S/c15-9-3-1-2-8(4-9)13-17-12(14(18)19-13)6-11-5-10(16)7-20-11/h1-7H
InChi Info:
AuxInfo=1/0/N:1,2,6,4,13,11,15,3,5,14,12,10,8,18,7,17,9,19,20,16/rA:20nCCCCCCBrCNCCCCCCSBrCOO/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s9;w10;s11;d12;s13;d14;s12s15;s14;s10;d18;s8s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H7Br2NO2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.6612 |
Area: | 495.061 |
Solvation: | -1.71529 |
Coulombic: | -28.3333 |
Bond Count [?]
All: | 22 |
Single: | 14 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 413.085 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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