Chemical ID: 6179098

c1cc(ccc1c2nnc(s2)NC(=O)c3ccc(cc3)[N+](=O)[O-])Cl
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

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