ChemDB: Chemical Search
Download
Chemical ID: 6897959
Chemical ID:
6897959
Name [?]:
benzyl 9-methyl-2-oxo-3-[1-(phenylcarbamoyl)ethyl]-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-triene-8-carboxylate
SMILES [?]:
Cc1c2c(ncn(c2=O)C(C)C(=O)Nc3ccccc3)sc1C(=O)OCc4ccccc4
InChi [?]:
InChI=1/C24H21N3O4S/c1-15-19-22(32-20(15)24(30)31-13-17-9-5-3-6-10-17)25-14-27(23(19)29)16(2)21(28)26-18-11-7-4-8-12-18/h3-12,14,16H,13H2,1-2H3,(H,26,28)
InChi Info:
AuxInfo=1/1/N:1,11,30,18,29,31,17,19,28,32,16,20,26,6,2,10,27,15,3,22,12,4,8,23,5,14,7,13,9,24,25,21/E:(5,6)(7,8)(9,10)(11,12)/rA:32cCCCCNCNCOCCCONCCCCCCSCCOOCCCCCCC/rB:s1;s2;d3;s4;d5;s6;s3s7;d8;s7;s10;s10;d12;s12;s14;s15;d16;s17;d18;d15s19;s4;d2s21;s22;d23;s23;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H21N3O4S |
All Atoms: | 53 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.8771 |
Area: | 678.741 |
Solvation: | -4.09141 |
Coulombic: | -64.5109 |
Bond Count [?]
All: | 35 |
Single: | 23 |
Double: | 12 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 447.507 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.83 |
LogP (Chemaxon): | 4.12 |
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 |
---|