Chemical ID: 6240291

COc1ccc(cc1OC)C(=O)Nc2c(nc3n2cccc3)c4ccccc4
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

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue