Chemical ID: 5643241

c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3
Chemical ID:
5643241
Name [?]:
3,5-dinitro-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)benzamide
SMILES [?]:
c1c(cc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3
InChi [?]:
InChI=1/C14H12N4O5S/c19-13(16-14-15-11-3-1-2-4-12(11)24-14)8-5-9(17(20)21)7-10(6-8)18(22)23/h5-7H,1-4H2,(H,15,16,19)
InChi Info:
AuxInfo=1/1/N:23,22,24,21,1,3,5,2,6,4,18,19,13,16,17,15,7,10,14,8,9,11,12,20/E:(5,6)(9,10)(17,18)(20,21,22,23)/CRV:17.5,18.5/rA:24nCCCCCCN+OO-N+OO-CONCNCCSCCCC/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s4;d10;s10;s2;d13;s13;s15;d16;s17;d18;s16s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C14H12N4O5S
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:-1.6784
Area:543.276
Solvation:-15.2603
Coulombic:-41.3659
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:348.335
H-Bond Donors:1
H-Bond Acceptors:8
XLogP:1.67
LogP (Chemaxon):3.03

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue