ChemDB: Chemical Search
Download
Chemical ID: 5930379
Chemical ID:
5930379
Name [?]:
[4-[3-bromo-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] 2-methylpropanoate
SMILES [?]:
CC(C)C(=O)Oc1ccc(cc1)c2c(n3cc(ccc3n2)Br)NC(C)(C)CC(C)(C)C
InChi [?]:
InChI=1/C25H32BrN3O2/c1-16(2)23(30)31-19-11-8-17(9-12-19)21-22(28-25(6,7)15-24(3,4)5)29-14-18(26)10-13-20(29)27-21/h8-14,16,28H,15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,3,29,30,31,25,26,9,11,18,8,12,19,16,27,2,10,17,7,20,13,14,4,28,24,22,21,23,15,5,6/E:(1,2)(3,4,5)(6,7)(8,9)(11,12)/rA:31nCCCCOOCCCCCCCCNCCCCCNBrNCCCCCCCC/rB:s1;s2;s2;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s14;s15;d16;s17;d18;s15s19;s13d20;s17;s14;s23;s24;s24;s24;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C25H32BrN3O2 |
All Atoms: | 31 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.6993 |
Area: | 638.033 |
Solvation: | -2.25153 |
Coulombic: | -44.476 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 486.445 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 7.47 |
LogP (Chemaxon): | 6.88 |
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 |
---|