ChemDB: Chemical Search
Download
Chemical ID: 5288198
Chemical ID:
5288198
Name [?]:
None
SMILES [?]:
c1cc(cc(c1)Br)C2c3c(=O)c4cc(ccc4oc3C(=O)N2Cc5ccco5)Cl
InChi [?]:
InChI=1/C22H13BrClNO4/c23-13-4-1-3-12(9-13)19-18-20(26)16-10-14(24)6-7-17(16)29-21(18)22(27)25(19)11-15-5-2-8-28-15/h1-10,19H,11H2
InChi Info:
AuxInfo=1/0/N:1,26,2,6,25,15,16,27,4,13,23,3,5,14,24,12,17,9,8,10,19,20,7,29,22,11,21,28,18/rA:29cCCCCCCBrCCCOCCCCCCOCCONCCCCCOCl/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s17;d9s18;s19;d20;s8s20;s22;s23;d24;s25;d26;s24s27;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H13BrClNO4 |
All Atoms: | 29 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.4595 |
Area: | 608.978 |
Solvation: | -4.76493 |
Coulombic: | -41.723 |
Bond Count [?]
All: | 33 |
Single: | 22 |
Double: | 11 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 470.7 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.25 |
LogP (Chemaxon): | 4.69 |
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 |
---|