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Chemical ID: 5643241
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
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Experimental Annotations
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Descriptor Annotations
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