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Chemical ID: 6179098
Chemical ID:
6179098
Name [?]:
N-[5-(4-chlorophenyl)-1,3,4-thiadiazol-2-yl]-4-nitro-benzamide
SMILES [?]:
c1cc(ccc1c2nnc(s2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Cl
InChi [?]:
InChI=1/C15H9ClN4O3S/c16-11-5-1-10(2-6-11)14-18-19-15(24-14)17-13(21)9-3-7-12(8-4-9)20(22)23/h1-8H,(H,17,19,21)
InChi Info:
AuxInfo=1/1/N:1,5,16,20,2,4,17,19,15,6,3,18,13,7,10,24,12,8,9,21,14,22,23,11/E:(1,2)(3,4)(5,6)(7,8)(22,23)/CRV:20.5/rA:24nCCCCCCCNNCSNCOCCCCCCN+OO-Cl/rB:s1;d2;s3;d4;d1s5;s6;d7;s8;d9;s7s10;s10;s12;d13;s13;s15;d16;s17;d18;d15s19;s18;d21;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H9ClN4O3S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 5.45869 |
Area: | 568.457 |
Solvation: | -8.75274 |
Coulombic: | -38.1252 |
Bond Count [?]
All: | 26 |
Single: | 16 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 360.776 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.57 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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