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Chemical ID: 6240279
Chemical ID:
6240279
Name [?]:
2,3-dimethoxy-N-(8-phenyl-6,9-diazabicyclo[4.3.0]nona-2,4,7,9-tetraen-7-yl)-benzamide
SMILES [?]:
COc1cccc(c1OC)C(=O)Nc2c(nc3n2cccc3)c4ccccc4
InChi [?]:
InChI=1/C22H19N3O3/c1-27-17-12-8-11-16(20(17)28-2)22(26)24-21-19(15-9-4-3-5-10-15)23-18-13-6-7-14-25(18)21/h3-14H,1-2H3,(H,24,26)
InChi Info:
AuxInfo=1/1/N:1,10,26,25,27,21,20,5,24,28,6,4,22,19,23,7,3,17,15,8,14,11,16,13,18,12,2,9/E:(4,5)(9,10)/rA:28nCOCCCCCCOCCONCCNCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;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: | 8.08258 |
Area: | 571.411 |
Solvation: | -6.20271 |
Coulombic: | -48.2247 |
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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