Chemical ID: 6924284

CCc1nnc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]
Chemical ID:
6924284
Name [?]:
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-methyl-3,5-dinitro-benzamide
SMILES [?]:
CCc1nnc(s1)NC(=O)c2cc(cc(c2C)[N+](=O)[O-])[N+](=O)[O-]
InChi [?]:
InChI=1/C12H11N5O5S/c1-3-10-14-15-12(23-10)13-11(18)8-4-7(16(19)20)5-9(6(8)2)17(21)22/h4-5H,3H2,1-2H3,(H,13,15,18)
InChi Info:
AuxInfo=1/1/N:1,17,2,12,14,16,13,11,15,3,9,6,8,4,5,21,18,10,22,23,19,20,7/E:(19,20)(21,22)/CRV:16.5,17.5/rA:23nCCCNNCSNCOCCCCCCCN+OO-N+OO-/rB:s1;s2;d3;s4;d5;s3s6;s6;s8;d9;s9;s11;d12;s13;d14;d11s15;s16;s15;d18;s18;s13;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C12H11N5O5S
All Atoms:34
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:-1.94524
Area:524.395
Solvation:-15.0551
Coulombic:-40.3603
Bond Count [?]
All:24
Single:16
Double:8
Rotors:6
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:337.312
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:2.52
LogP (Chemaxon):2.31

Name Annotations

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Descriptor Annotations

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