Chemical ID: 4729548

c1c(cc(c2c1[n+](c(s2)C(=O)N)[O-])[N+](=O)[O-])C(F)(F)F
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

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Descriptor Annotations

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