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Chemical ID: 6240234
Chemical ID:
6240234
Name [?]:
N-[8-(4-fluorophenyl)-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl]-3-methyl-benzamide
SMILES [?]:
Cc1cccc(c1)C(=O)Nc2c(nc3n2cccc3)c4ccc(cc4)F
InChi [?]:
InChI=1/C21H16FN3O/c1-14-5-4-6-16(13-14)21(26)24-20-19(15-8-10-17(22)11-9-15)23-18-7-2-3-12-25(18)20/h2-13H,1H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,18,17,4,3,5,19,21,25,22,24,16,7,2,20,6,23,14,12,11,8,26,13,10,15,9/E:(8,9)(10,11)/rA:26nCCCCCCCCONCCNCNCCCCCCCCCCF/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;s10;d11;s12;d13;s11s14;s15;d16;s17;s14d18;s12;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H16FN3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0121 |
Area: | 541.196 |
Solvation: | -3.51783 |
Coulombic: | -38.9008 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 345.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.0 |
LogP (Chemaxon): | 5.03 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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