ChemDB: Chemical Search
Download
Chemical ID: 5787002
Chemical ID:
5787002
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)c2c3c([nH]n2)OC(=C(C34c5c(ccc(c5Br)C)NC4=O)C#N)N
InChi [?]:
InChI=1/C23H18BrN5O3/c1-3-31-13-7-5-12(6-8-13)19-17-21(29-28-19)32-20(26)14(10-25)23(17)16-15(27-22(23)30)9-4-11(2)18(16)24/h4-9H,3,26H2,1-2H3,(H,27,30)(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,26,2,22,6,8,5,9,21,30,23,7,4,17,20,19,11,24,10,16,12,28,18,25,31,32,27,14,13,29,3,15/E:(5,6)(7,8)/rA:32cCCOCCCCCCCCCNNOCCCCCCCCCBrCNCOCNN/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;d11;s12;d10s13;s12;s15;d16;s11s17;s18;s19;d20;s21;d22;d19s23;s24;s23;s20;s18s27;d28;s17;t30;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H18BrN5O3 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.3211 |
Area: | 580.53 |
Solvation: | -4.19216 |
Coulombic: | -64.4811 |
Bond Count [?]
All: | 36 |
Single: | 25 |
Double: | 10 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 492.325 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 4.86 |
LogP (Chemaxon): | 4.18 |
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 |
---|