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Chemical ID: 6215874
Chemical ID:
6215874
Name [?]:
3-nitro-N-(4,5,6,7-tetrahydrobenzothiazol-2-yl)benzamide
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])C(=O)Nc2nc3c(s2)CCCC3
InChi [?]:
InChI=1/C14H13N3O3S/c18-13(9-4-3-5-10(8-9)17(19)20)16-14-15-11-6-1-2-7-12(11)21-14/h3-5,8H,1-2,6-7H2,(H,15,16,18)
InChi Info:
AuxInfo=1/1/N:20,19,1,2,6,21,18,4,3,5,15,16,10,13,14,12,7,11,8,9,17/E:(19,20)/CRV:17.5/rA:21nCCCCCCN+OO-CONCNCCSCCCC/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s10;s12;d13;s14;d15;s13s16;s16;s18;s19;s15s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13N3O3S |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.4022 |
Area: | 492.517 |
Solvation: | -7.91074 |
Coulombic: | -37.4841 |
Bond Count [?]
All: | 23 |
Single: | 16 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 303.337 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.9 |
LogP (Chemaxon): | 3.08 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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