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Chemical ID: 7151814
Chemical ID:
7151814
Name [?]:
ethyl 3-methyl-5-(1,1,2,2,2-pentafluoroethyl)-2,6,7-triazabicyclo[4.3.0]nona-7,9-diene-8-carboxylate
SMILES [?]:
CCOC(=O)c1cc2n(n1)C(CC(N2)C)C(C(F)(F)F)(F)F
InChi [?]:
InChI=1/C12H14F5N3O2/c1-3-22-10(21)7-5-9-18-6(2)4-8(20(9)19-7)11(13,14)12(15,16)17/h5-6,8,18H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,15,2,12,7,13,6,11,8,4,16,17,21,22,18,19,20,14,10,9,5,3/E:(13,14)(15,16,17)/rA:22cCCOCOCCCNNCCCNCCCFFFFF/rB:s1;s2;s3;d4;s4;s6;d7;s8;d6s9;s9;s11;s12;s8s13;s13;s11;s16;s17;s17;s17;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H14F5N3O2 |
All Atoms: | 36 |
Heavy Atoms: | 22 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.7797 |
Area: | 465.925 |
Solvation: | -3.86842 |
Coulombic: | -66.1432 |
Bond Count [?]
All: | 23 |
Single: | 20 |
Double: | 3 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 327.251 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.96 |
LogP (Chemaxon): | 2.29 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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