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Chemical ID: 7117136
Chemical ID:
7117136
Name [?]:
4-methyl-2-(1,1,2,2,2-pentafluoroethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-diene-8-carboxylate
SMILES [?]:
CC1CC(n2c(cc(n2)C(=O)[O-])N1)C(C(F)(F)F)(F)F
InChi [?]:
InChI=1/C10H10F5N3O2/c1-4-2-6(9(11,12)10(13,14)15)18-7(16-4)3-5(17-18)8(19)20/h3-4,6,16H,2H2,1H3,(H,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,7,2,8,4,6,10,14,15,19,20,16,17,18,13,9,5,11,12/E:(11,12)(13,14,15)(19,20)/rA:20cCCCCNCCCNCOO-NCCFFFFF/rB:s1;s2;s3;s4;s5;d6;s7;s5d8;s8;d10;s10;s2s6;s4;s14;s15;s15;s15;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H9F5N3O2- |
All Atoms: | 29 |
Heavy Atoms: | 20 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | -35.7284 |
Area: | 409.183 |
Solvation: | -45.9579 |
Coulombic: | -46.8978 |
Bond Count [?]
All: | 21 |
Single: | 18 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 298.189 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 2.74 |
LogP (Chemaxon): | 1.55 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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