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Chemical ID: 4611306
Chemical ID:
4611306
Name [?]:
3-methoxy-N-(4-methyl-8-phenyl-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-yl)-benzamide
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(=O)c3cccc(c3)OC)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O2/c1-15-11-12-25-19(13-15)23-20(16-7-4-3-5-8-16)21(25)24-22(26)17-9-6-10-18(14-17)27-2/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,21,25,24,26,16,23,27,15,17,3,4,7,19,2,22,14,18,6,9,10,12,8,11,5,13,20/E:(4,5)(7,8)/rA:27nCCCCNCCNCCNCOCCCCCCOCCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s18;s20;s9;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O2 |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.1257 |
Area: | 570.437 |
Solvation: | -4.13519 |
Coulombic: | -41.9201 |
Bond Count [?]
All: | 30 |
Single: | 19 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 357.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.68 |
LogP (Chemaxon): | 4.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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