ChemDB: Chemical Search
Download
Chemical ID: 6897963
Chemical ID:
6897963
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-(p-tolyl)propanamide
SMILES [?]:
Cc1ccc(cc1)NC(=O)C(C)n2cnc3c(c2=O)c(c(s3)C)C
InChi [?]:
InChI=1/C18H19N3O2S/c1-10-5-7-14(8-6-10)20-16(22)12(3)21-9-19-17-15(18(21)23)11(2)13(4)24-17/h5-9,12H,1-4H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,24,12,23,3,7,4,6,14,2,20,11,21,5,17,9,16,18,15,8,13,10,19,22/E:(5,6)(7,8)/rA:24cCCCCCCCNCOCCNCNCCCOCCSCC/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s11;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H19N3O2S |
All Atoms: | 43 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.702 |
Area: | 540.776 |
Solvation: | -2.81735 |
Coulombic: | -43.2638 |
Bond Count [?]
All: | 26 |
Single: | 18 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 341.428 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.89 |
LogP (Chemaxon): | 3.51 |
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 |
---|