ChemDB: Chemical Search
Download
Chemical ID: 5930648
Chemical ID:
5930648
Name [?]:
[2-[4-methyl-9-(1,1,3,3-tetramethylbutylamino)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-8-yl]phenyl] benzoate
SMILES [?]:
Cc1ccn2c(c1)nc(c2NC(C)(C)CC(C)(C)C)c3ccccc3OC(=O)c4ccccc4
InChi [?]:
InChI=1/C29H33N3O2/c1-20-16-17-32-24(18-20)30-25(26(32)31-29(5,6)19-28(2,3)4)22-14-10-11-15-23(22)34-27(33)21-12-8-7-9-13-21/h7-18,31H,19H2,1-6H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,32,31,33,22,23,30,34,21,24,3,4,7,15,2,29,20,25,6,9,10,27,16,12,8,11,5,28,26/E:(2,3,4)(5,6)(8,9)(12,13)/rA:34nCCCCNCCNCCNCCCCCCCCCCCCCCOCOCCCCCC/rB:s1;s2;d3;s4;s5;d2s6;d6;s8;s5d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H33N3O2 |
All Atoms: | 34 |
Heavy Atoms: | 34 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.8396 |
Area: | 640.777 |
Solvation: | -2.17977 |
Coulombic: | -47.61 |
Bond Count [?]
All: | 37 |
Single: | 26 |
Double: | 11 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 455.591 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 8.28 |
LogP (Chemaxon): | 7.1 |
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 |
---|