ChemDB: Chemical Search
Download
Chemical ID: 7397351
Chemical ID:
7397351
Name [?]:
None
SMILES [?]:
CSc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCCO
InChi [?]:
InChI=1/C21H19NO4S/c1-27-14-9-7-13(8-10-14)18-17-19(24)15-5-2-3-6-16(15)26-20(17)21(25)22(18)11-4-12-23/h2-3,5-10,18,23H,4,11-12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,16,25,14,17,5,7,4,8,24,26,6,3,13,18,10,9,11,20,21,23,27,12,22,19,2/E:(7,8)(9,10)/rA:27cCSCCCCCCCCCOCCCCCCOCCONCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s18;d10s19;s20;d21;s9s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H19NO4S |
All Atoms: | 46 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.1936 |
Area: | 588.39 |
Solvation: | -4.51618 |
Coulombic: | -52.9363 |
Bond Count [?]
All: | 30 |
Single: | 21 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 381.446 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.81 |
LogP (Chemaxon): | 2.92 |
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 |
---|