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Chemical ID: 5927262
Chemical ID:
5927262
Name [?]:
ethyl 2-[[4-bromo-8-[4-(trifluoromethyl)phenyl]-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]amino]acetate
SMILES [?]:
CCOC(=O)CNc1c(nc2n1cc(cc2)Br)c3ccc(cc3)C(F)(F)F
InChi [?]:
InChI=1/C18H15BrF3N3O2/c1-2-27-15(26)9-23-17-16(24-14-8-7-13(19)10-25(14)17)11-3-5-12(6-4-11)18(20,21)22/h3-8,10,23H,2,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,19,23,20,22,15,16,6,13,18,21,14,11,4,9,8,24,17,25,26,27,7,10,12,5,3/E:(3,4)(5,6)(20,21,22)/rA:27nCCOCOCNCCNCNCCCCBrCCCCCCCFFF/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;s8s11;s12;d13;s14;s11d15;s14;s9;s18;d19;s20;d21;d18s22;s21;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H15BrF3N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.7869 |
Area: | 577.589 |
Solvation: | -3.65285 |
Coulombic: | -61.6276 |
Bond Count [?]
All: | 29 |
Single: | 21 |
Double: | 8 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.23 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.85 |
LogP (Chemaxon): | 4.53 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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