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Chemical ID: 5161711
Chemical ID:
5161711
Name [?]:
3-(2-furyl)-N-(2-pyridylmethyl)-5-(trifluoromethyl)-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-8-carboxamide
SMILES [?]:
c1ccnc(c1)CNC(=O)c2cc3nc(cc(n3n2)C(F)(F)F)c4ccco4
InChi [?]:
InChI=1/C18H12F3N5O2/c19-18(20,21)15-8-12(14-5-3-7-28-14)24-16-9-13(25-26(15)16)17(27)23-10-11-4-1-2-6-22-11/h1-9H,10H2,(H,23,27)
InChi Info:
AuxInfo=1/1/N:1,2,26,6,25,3,27,16,12,7,5,15,11,24,17,13,9,20,21,22,23,4,8,14,19,18,10,28/E:(19,20,21)/rA:28nCCCNCCCNCOCCCNCCCNNCFFFCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;d9;s9;s11;d12;s13;d14;s15;d16;s13s17;d11s18;s17;s20;s20;s20;s15;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12F3N5O2 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.218 |
Area: | 578.023 |
Solvation: | -4.23256 |
Coulombic: | -64.1403 |
Bond Count [?]
All: | 31 |
Single: | 21 |
Double: | 10 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 387.316 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.67 |
LogP (Chemaxon): | 2.51 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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