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Chemical ID: 5637409
Chemical ID:
5637409
Name [?]:
N-[4-(2-methoxyphenyl)thiazol-2-yl]-2-nitro-benzamide
SMILES [?]:
COc1ccccc1c2csc(n2)NC(=O)c3ccccc3[N+](=O)[O-]
InChi [?]:
InChI=1/C17H13N3O4S/c1-24-15-9-5-3-6-11(15)13-10-25-17(18-13)19-16(21)12-7-2-4-8-14(12)20(22)23/h2-10H,1H3,(H,18,19,21)
InChi Info:
AuxInfo=1/1/N:1,19,6,20,5,7,18,21,4,10,8,17,9,22,3,15,12,13,14,23,16,24,25,2,11/E:(22,23)/CRV:20.5/rA:25nCOCCCCCCCCSCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;d9;s10;s11;s9d12;s12;s14;d15;s15;s17;d18;s19;d20;d17s21;s22;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H13N3O4S |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 2.37267 |
Area: | 536.849 |
Solvation: | -11.0486 |
Coulombic: | -42.8848 |
Bond Count [?]
All: | 27 |
Single: | 17 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 355.369 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 3.51 |
LogP (Chemaxon): | 4.15 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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