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Chemical ID: 4227883
Chemical ID:
4227883
Name [?]:
[4-(4-bromophenyl)-2-(trifluoromethyl)-1,5,9-triazabicyclo[4.3.0]nona-6,8-dien-7-yl]-morpholino-methanone
SMILES [?]:
c1cc(ccc1C2CC(n3c(c(cn3)C(=O)N4CCOCC4)N2)C(F)(F)F)Br
InChi [?]:
InChI=1/C18H18BrF3N4O2/c19-12-3-1-11(2-4-12)14-9-15(18(20,21)22)26-16(24-14)13(10-23-26)17(27)25-5-7-28-8-6-25/h1-4,10,14-15,24H,5-9H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,18,22,19,21,8,13,6,3,12,7,9,11,15,24,28,25,26,27,14,23,17,10,16,20/E:(1,2)(3,4)(5,6)(7,8)(20,21,22)/rA:28cCCCCCCCCCNCCCNCONCCOCCNCFFFBr/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;d11;s12;s10d13;s12;d15;s15;s17;s18;s19;s20;s17s21;s7s11;s9;s24;s24;s24;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H18BrF3N4O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.76893 |
Area: | 567.63 |
Solvation: | -5.42181 |
Coulombic: | -58.7335 |
Bond Count [?]
All: | 31 |
Single: | 25 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 459.26 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.02 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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