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Chemical ID: 6263632
Chemical ID:
6263632
Name [?]:
N-(4-benzo[1,3]dioxol-5-ylthiazol-2-yl)-3-nitro-benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc(cs2)c3ccc4c(c3)OCO4
InChi [?]:
InChI=1/C17H11N3O5S/c21-16(11-2-1-3-12(6-11)20(22)23)19-17-18-13(8-26-17)10-4-5-14-15(7-10)25-9-24-14/h1-8H,9H2,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,2,6,19,20,4,23,16,25,18,3,5,15,21,22,10,13,14,12,7,11,8,9,26,24,17/E:(22,23)/CRV:20.5/rA:26nCCCCCCN+OO-CONCNCCSCCCCCCOCO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;d13;s14;d15;s13s16;s15;s18;d19;s20;d21;d18s22;s22;s24;s21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H11N3O5S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.71111 |
Area: | 568.725 |
Solvation: | -9.50701 |
Coulombic: | -54.3251 |
Bond Count [?]
All: | 29 |
Single: | 19 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 369.352 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 3.36 |
LogP (Chemaxon): | 4.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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