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Chemical ID: 6240287
Chemical ID:
6240287
Name [?]:
3,4-dimethyl-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide
SMILES [?]:
Cc1ccc(cc1C)C(=O)Nc2c(nc3n2cccc3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O/c1-15-11-12-18(14-16(15)2)22(26)24-21-20(17-8-4-3-5-9-17)23-19-10-6-7-13-25(19)21/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,8,24,23,25,19,18,22,26,20,3,4,17,6,2,7,21,5,15,13,12,9,14,11,16,10/E:(4,5)(8,9)/rA:26nCCCCCCCCCONCCNCNCCCCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;d9;s9;s11;d12;s13;d14;s12s15;s16;d17;s18;s15d19;s13;s21;d22;s23;d24;d21s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 11.0672 |
Area: | 550.799 |
Solvation: | -2.70275 |
Coulombic: | -35.7938 |
Bond Count [?]
All: | 29 |
Single: | 18 |
Double: | 11 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.406 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 5.28 |
LogP (Chemaxon): | 5.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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