ChemDB: Chemical Search
Download
Chemical ID: 6773578
Chemical ID:
6773578
Name [?]:
N-(4-ethoxyphenyl)-2-[[5-imino-4-(4-methoxyphenyl)-7-methyl-2,4,8,9-tetrazabicyclo[4.3.0]nona-2,7,10-trien-3-yl]sulfanyl]acetamide
SMILES [?]:
CCOc1ccc(cc1)NC(=O)CSc2nc3c(c(n[nH]3)C)c(=N)n2c4ccc(cc4)OC
InChi [?]:
InChI=1/C23H24N6O3S/c1-4-32-18-9-5-15(6-10-18)25-19(30)13-33-23-26-22-20(14(2)27-28-22)21(24)29(23)16-7-11-17(31-3)12-8-16/h5-12,24H,4,13H2,1-3H3,(H,25,30)(H,27,28)
InChi Info:
AuxInfo=1/1/N:1,22,33,2,6,8,27,31,5,9,28,30,13,19,7,26,29,4,11,18,23,17,15,24,10,16,20,21,25,12,32,3,14/E:(5,6)(7,8)(9,10)(11,12)/rA:33nCCOCCCCCCNCOCSCNCCCNNCCNNCCCCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s11;s13;s14;d15;s16;d17;s18;d19;s17s20;s19;s18;w23;s15s23;s25;s26;d27;s28;d29;d26s30;s29;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H24N6O3S |
All Atoms: | 57 |
Heavy Atoms: | 33 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9488 |
Area: | 692.262 |
Solvation: | -6.35777 |
Coulombic: | -67.5578 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 11 |
Rotors: | 9 |
Chiral: | 1 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 464.541 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 4.1 |
LogP (Chemaxon): | 3.55 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|