ChemDB: Chemical Search
Download
Chemical ID: 4576522
Chemical ID:
4576522
Name [?]:
None
SMILES [?]:
Cc1ccc(cc1)CN2CC(=O)N3C(C2=O)Cc4c5ccccc5[nH]c4C3c6ccc(cc6)Br
InChi [?]:
InChI=1/C28H24BrN3O2/c1-17-6-8-18(9-7-17)15-31-16-25(33)32-24(28(31)34)14-22-21-4-2-3-5-23(21)30-26(22)27(32)19-10-12-20(29)13-11-19/h2-13,24,27,30H,14-16H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,22,20,23,3,7,4,6,29,33,30,32,17,8,10,2,5,28,31,19,18,24,14,11,26,27,15,34,25,9,13,12,16/E:(6,7)(8,9)(10,11)(12,13)/rA:34cCCCCCCCCNCCONCCOCCCCCCCCNCCCCCCCCBr/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;s9;s10;d11;s11;s13;s9s14;d15;s14;s17;s18;s19;d20;s21;d22;d19s23;s24;d18s25;s13s26;s27;s28;d29;s30;d31;d28s32;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C28H24BrN3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 13.1784 |
Area: | 659.752 |
Solvation: | -3.31537 |
Coulombic: | -47.6899 |
Bond Count [?]
All: | 39 |
Single: | 27 |
Double: | 12 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 514.413 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.89 |
LogP (Chemaxon): | 5.34 |
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 |
---|