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Chemical ID: 6240291
Chemical ID:
6240291
Name [?]:
3,4-dimethoxy-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide
SMILES [?]:
COc1ccc(cc1OC)C(=O)Nc2c(nc3n2cccc3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O3/c1-27-17-12-11-16(14-18(17)28-2)22(26)24-21-20(15-8-4-3-5-9-15)23-19-10-6-7-13-25(19)21/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,10,26,25,27,21,20,24,28,22,5,4,19,7,23,6,3,8,17,15,14,11,16,13,18,12,2,9/E:(4,5)(8,9)/rA:28nCOCCCCCCOCCONCCNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;d14;s15;d16;s14s17;s18;d19;s20;s17d21;s15;s23;d24;s25;d26;d23s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H19N3O3 |
All Atoms: | 28 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.37339 |
Area: | 582.508 |
Solvation: | -6.1893 |
Coulombic: | -48.1384 |
Bond Count [?]
All: | 31 |
Single: | 20 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 373.405 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.97 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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