Chemical ID: 4805421

COc1ccc(cc1)Cc2nnc(s2)NC(=O)c3cccc(c3)[N+](=O)[O-]
Chemical ID:
4805421
Name [?]:
N-[5-[(4-methoxyphenyl)methyl]-1,3,4-thiadiazol-2-yl]-3-nitro-benzamide
SMILES [?]:
COc1ccc(cc1)Cc2nnc(s2)NC(=O)c3cccc(c3)[N+](=O)[O-]
InChi [?]:
InChI=1/C17H14N4O4S/c1-25-14-7-5-11(6-8-14)9-15-19-20-17(26-15)18-16(22)12-3-2-4-13(10-12)21(23)24/h2-8,10H,9H2,1H3,(H,18,20,22)
InChi Info:
AuxInfo=1/1/N:1,20,19,21,5,7,4,8,9,23,6,18,22,3,10,16,13,15,11,12,24,17,25,26,2,14/E:(5,6)(7,8)(23,24)/CRV:21.5/rA:26nCOCCCCCCCCNNCSNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s10s13;s13;s15;d16;s16;s18;d19;s20;d21;d18s22;s22;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H14N4O4S
All Atoms:26
Heavy Atoms:26
Chiral Atoms:0
ZAP Information [?]
Total:4.23511
Area:591.912
Solvation:-10.5627
Coulombic:-43.0474
Bond Count [?]
All:28
Single:18
Double:10
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:370.384
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.72
LogP (Chemaxon):2.85

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Descriptor Annotations

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