ChemDB: Chemical Search
Download
Chemical ID: 7213267
Chemical ID:
7213267
Name [?]:
None
SMILES [?]:
CCOc1cc(c(cc1OCC#C)Br)C2CC(=O)Nc3c2c4ccccc4cc3
InChi [?]:
InChI=1/C24H20BrNO3/c1-3-11-29-22-14-19(25)17(12-21(22)28-4-2)18-13-23(27)26-20-10-9-15-7-5-6-8-16(15)24(18)20/h1,5-10,12,14,18H,4,11,13H2,2H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:13,1,12,2,25,24,26,23,28,29,11,5,16,8,27,22,6,15,7,20,4,9,17,21,14,19,18,3,10/rA:29cCCOCCCCCCOCCCBrCCCONCCCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;t12;s7;s6;s15;s16;d17;s17;s19;s15s20;d21;s22;d23;s24;d25;s22s26;d27;d20s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C24H20BrNO3 |
All Atoms: | 49 |
Heavy Atoms: | 29 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.06425 |
Area: | 593.773 |
Solvation: | -5.78008 |
Coulombic: | -37.3787 |
Bond Count [?]
All: | 32 |
Single: | 22 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 450.325 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 4.76 |
LogP (Chemaxon): | 5.02 |
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 |
---|