Chemical ID: 6750567

Cc1cc(n2c(n1)c(c(n2)C(=O)[O-])Cl)C(F)(F)F
Chemical ID:
6750567
Name [?]:
7-chloro-4-methyl-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
Cc1cc(n2c(n1)c(c(n2)C(=O)[O-])Cl)C(F)(F)F
InChi [?]:
InChI=1/C9H5ClF3N3O2/c1-3-2-4(9(11,12)13)16-7(14-3)5(10)6(15-16)8(17)18/h2H,1H3,(H,17,18)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,2,4,8,9,6,11,15,14,16,17,18,7,10,5,12,13/E:(11,12,13)(17,18)/rA:18nCCCCNCNCCNCOO-ClCFFF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s9;d11;s11;s8;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H4ClF3N3O2-
All Atoms:22
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:-33.3715
Area:396.748
Solvation:-43.2902
Coulombic:-32.7423
Bond Count [?]
All:19
Single:14
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:278.595
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:0.98
LogP (Chemaxon):2.17

Name Annotations

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Descriptor Annotations

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