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Chemical ID: 5161824
Chemical ID:
5161824
Name [?]:
N-(1-adamantyl)-3-(2-furyl)-N-methyl-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
CN(C(=O)c1cc2nc(cc(n2n1)C(F)(F)F)c3ccco3)C45CC6CC(C4)CC(C6)C5
InChi [?]:
InChI=1/C23H23F3N4O2/c1-29(22-10-13-5-14(11-22)7-15(6-13)12-22)21(31)17-9-20-27-16(18-3-2-4-32-18)8-19(23(24,25)26)30(20)28-17/h2-4,8-9,13-15H,5-7,10-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,19,21,26,29,31,10,6,28,24,32,27,25,30,9,5,18,11,7,3,23,14,15,16,17,8,13,2,12,4,22/E:(5,6,7)(10,11,12)(13,14,15)(24,25,26)/rA:32nCNCOCCCNCCCNNCFFFCCCCOCCCCCCCCCC/rB:s1;s2;d3;s3;s5;d6;s7;d8;s9;d10;s7s11;d5s12;s11;s14;s14;s14;s9;d18;s19;d20;s18s21;s2;s23;s24;s25;s26;s23s27;s27;s29;s25s30;s23s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H23F3N4O2 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.6671 |
Area: | 592.989 |
Solvation: | -3.15764 |
Coulombic: | -56.0986 |
Bond Count [?]
All: | 37 |
Single: | 30 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 444.45 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.15 |
LogP (Chemaxon): | 3.86 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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