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Chemical ID: 4301584
Chemical ID:
4301584
Name [?]:
3-nitro-N-[5-(p-tolylmethyl)thiazol-2-yl]-benzamide
SMILES [?]:
Cc1ccc(cc1)Cc2cnc(s2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O3S/c1-12-5-7-13(8-6-12)9-16-11-19-18(25-16)20-17(22)14-3-2-4-15(10-14)21(23)24/h2-8,10-11H,9H2,1H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,19,18,20,3,7,4,6,8,22,10,2,5,17,21,9,15,12,11,14,23,16,24,25,13/E:(5,6)(7,8)(23,24)/CRV:21.5/rA:25nCCCCCCCCCCNCSNCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s10;d11;s9s12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O3S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.48308 |
Area: | 574.358 |
Solvation: | -8.87587 |
Coulombic: | -38.1034 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 353.396 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.15 |
LogP (Chemaxon): | 4.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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