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Chemical ID: 5650006
Chemical ID:
5650006
Name [?]:
N-[4-(3,4-dimethoxyphenyl)thiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1OC)c2csc(n2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C18H15N3O5S/c1-25-15-7-6-11(9-16(15)26-2)14-10-27-18(19-14)20-17(22)12-4-3-5-13(8-12)21(23)24/h3-10H,1-2H3,(H,19,20,22)
InChi Info:
AuxInfo=1/1/N:1,10,21,20,22,5,4,24,7,12,6,19,23,11,3,8,17,14,15,16,25,18,26,27,2,9,13/E:(23,24)/CRV:21.5/rA:27nCOCCCCCCOCCCSCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s12;s13;s11d14;s14;s16;d17;s17;s19;d20;s21;d22;d19s23;s23;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15N3O5S |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.23915 |
Area: | 602.104 |
Solvation: | -11.8134 |
Coulombic: | -51.5679 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 385.395 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.16 |
LogP (Chemaxon): | 3.89 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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