ChemDB: Chemical Search
Download
Chemical ID: 4484046
Chemical ID:
4484046
Name [?]:
None
SMILES [?]:
Cc1cc2c(cc1C)oc3c(c2=O)C(N(C3=O)c4nc(c(s4)C)C)c5cccc(c5)Br
InChi [?]:
InChI=1/C24H19BrN2O3S/c1-11-8-17-18(9-12(11)2)30-22-19(21(17)28)20(15-6-5-7-16(25)10-15)27(23(22)29)24-26-13(3)14(4)31-24/h5-10,20H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,8,24,23,27,26,28,3,6,30,2,7,20,21,25,29,4,5,11,14,12,10,16,18,31,19,15,13,17,9,22/rA:31cCCCCCCCCOCCCOCNCOCNCCSCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s4s11;d12;s11;s14;s10s15;d16;s15;d18;s19;d20;s18s21;s21;s20;s14;s25;d26;s27;d28;d25s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H19BrN2O3S |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 12.7237 |
Area: | 639.888 |
Solvation: | -3.27347 |
Coulombic: | -40.5877 |
Bond Count [?]
All: | 35 |
Single: | 24 |
Double: | 11 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 495.389 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.63 |
LogP (Chemaxon): | 5.49 |
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 |
---|