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Chemical ID: 4293990
Chemical ID:
4293990
Name [?]:
3-nitro-N-[5-[(3-nitrophenyl)methyl]thiazol-2-yl]-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])Cc2cnc(s2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H12N4O5S/c22-16(12-4-2-6-14(9-12)21(25)26)19-17-18-10-15(27-17)8-11-3-1-5-13(7-11)20(23)24/h1-7,9-10H,8H2,(H,18,19,22)
InChi Info:
AuxInfo=1/1/N:1,21,2,20,6,22,4,10,24,12,3,19,5,23,11,17,14,13,16,7,25,18,8,9,26,27,15/E:(23,24)(25,26)/CRV:20.5,21.5/rA:27nCCCCCCN+OO-CCCNCSNCOCCCCCCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;d11;s12;d13;s11s14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H12N4O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 0.547717 |
Area: | 606.053 |
Solvation: | -14.6036 |
Coulombic: | -48.855 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 384.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.48 |
LogP (Chemaxon): | 3.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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