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Chemical ID: 6342634
Chemical ID:
6342634
Name [?]:
4-chloro-3-nitro-N-[4-(4-nitrophenyl)thiazol-2-yl]-benzamide
SMILES [?]:
c1cc(ccc1c2csc(n2)NC(=O)c3ccc(c(c3)[N+](=O)[O-])Cl)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H9ClN4O5S/c17-12-6-3-10(7-14(12)21(25)26)15(22)19-16-18-13(8-27-16)9-1-4-11(5-2-9)20(23)24/h1-8H,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,5,16,2,4,17,20,8,6,15,3,18,7,19,13,10,24,11,12,25,21,14,26,27,22,23,9/E:(1,2)(4,5)(23,24)(25,26)/CRV:20.5,21.5/rA:27nCCCCCCCCSCNNCOCCCCCCN+OO-ClN+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;s9;s7d10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;d21;s21;s18;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H9ClN4O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.636057 |
Area: | 602.448 |
Solvation: | -14.4251 |
Coulombic: | -48.4021 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 404.785 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 3.99 |
LogP (Chemaxon): | 4.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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