ChemDB: Chemical Search
Download
Chemical ID: 5929064
Chemical ID:
5929064
Name [?]:
[4-(4-methyl-9-tert-butylamino-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl)phenyl] 4-bromobenzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)C)c3ccc(cc3)OC(=O)c4ccc(cc4)Br
InChi [?]:
InChI=1/C25H24BrN3O2/c1-16-13-14-29-21(15-16)27-22(23(29)28-25(2,3)4)17-7-11-20(12-8-17)31-24(30)18-5-9-19(26)10-6-18/h5-15,28H,1-4H3
InChi Info:
AuxInfo=1/0/N:1,13,14,15,26,30,17,21,27,29,18,20,3,4,7,2,16,25,28,19,6,9,10,23,12,31,8,11,5,24,22/E:(2,3,4)(5,6)(7,8)(9,10)(11,12)/rA:31nCCCCNCCNCCNCCCCCCCCCCOCOCCCCCCBr/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s9;s16;d17;s18;d19;d16s20;s19;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H24BrN3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.9079 |
Area: | 650.268 |
Solvation: | -2.34884 |
Coulombic: | -45.8261 |
Bond Count [?]
All: | 34 |
Single: | 23 |
Double: | 11 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 478.381 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.04 |
LogP (Chemaxon): | 6.26 |
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 |
---|