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Chemical ID: 5758291
Chemical ID:
5758291
Name [?]:
7-chloro-4-methyl-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylic acid
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)
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:18nCCCCNCNCCNCOOClCFFF/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s9;d11;s11;s8;s4;s15;s15;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C9H5ClF3N3O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.97105 |
Area: | 399.173 |
Solvation: | -3.00828 |
Coulombic: | -56.8031 |
Bond Count [?]
All: | 19 |
Single: | 14 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 279.603 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.46 |
LogP (Chemaxon): | 2.17 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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