ChemDB: Chemical Search
Download
Chemical ID: 6898009
Chemical ID:
6898009
Name [?]:
2-(8-methyl-5-oxo-7-phenyl-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(o-tolyl)propanamide
SMILES [?]:
Cc1ccccc1NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)c4ccccc4
InChi [?]:
InChI=1/C23H21N3O2S/c1-14-9-7-8-12-18(14)25-21(27)15(2)26-13-24-22-20(23(26)28)19(16(3)29-22)17-10-5-4-6-11-17/h4-13,15H,1-3H3,(H,25,27)
InChi Info:
AuxInfo=1/1/N:1,12,23,27,26,28,4,5,3,25,29,6,14,2,11,21,24,7,20,17,9,16,18,15,8,13,10,19,22/E:(5,6)(10,11)/rA:29cCCCCCCCNCOCCNCNCCCOCCSCCCCCCC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H21N3O2S |
All Atoms: | 50 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.0782 |
Area: | 607.555 |
Solvation: | -3.11066 |
Coulombic: | -44.9253 |
Bond Count [?]
All: | 32 |
Single: | 21 |
Double: | 11 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 403.498 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.39 |
LogP (Chemaxon): | 4.08 |
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 |
---|