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Chemical ID: 4729548
Chemical ID:
4729548
Name [?]:
7-nitro-3-oxido-5-(trifluoromethyl)benzothiazole-2-carboxamide
SMILES [?]:
c1c(cc(c2c1[n+](c(s2)C(=O)N)[O-])[N+](=O)[O-])C(F)(F)F
InChi [?]:
InChI=1/C9H4F3N3O4S/c10-9(11,12)3-1-4-6(5(2-3)15(18)19)20-8(7(13)16)14(4)17/h1-2H,(H2,13,16)
InChi Info:
AuxInfo=1/1/N:1,3,2,6,4,5,10,8,17,18,19,20,12,7,14,11,13,15,16,9/E:(10,11,12)(18,19)/CRV:14.5,15.5/rA:20nCCCCCCN+CSCONO-N+OO-CFFF/rB:s1;d2;s3;d4;d1s5;s6;d7;s5s8;s8;d10;s10;s7;s4;d14;s14;s2;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H4F3N3O4S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -7.29596 |
Area: | 428.072 |
Solvation: | -17.9978 |
Coulombic: | -63.4983 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 307.207 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 6 |
XLogP: | 1.05 |
LogP (Chemaxon): | 1.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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