ChemDB: Chemical Search
Download
Chemical ID: 5928883
Chemical ID:
5928883
Name [?]:
8-(3-methoxyphenyl)-5-methyl-N-(1,1,3,3-tetramethylbutyl)-1,7-diazabicyclo[4.3.0]nona-2,4,6,8-tetraen-9-amine
SMILES [?]:
Cc1cccn2c1nc(c2NC(C)(C)CC(C)(C)C)c3cccc(c3)OC
InChi [?]:
InChI=1/C23H31N3O/c1-16-10-9-13-26-20(16)24-19(17-11-8-12-18(14-17)27-7)21(26)25-23(5,6)15-22(2,3)4/h8-14,25H,15H2,1-7H3
InChi Info:
AuxInfo=1/0/N:1,17,18,19,13,14,27,22,4,3,21,23,5,25,15,2,20,24,9,7,10,16,12,8,11,6,26/E:(2,3,4)(5,6)/rA:27nCCCCCNCNCCNCCCCCCCCCCCCCCOC/rB:s1;d2;s3;d4;s5;s2s6;d7;s8;s6d9;s10;s11;s12;s12;s12;s15;s16;s16;s16;s9;s20;d21;s22;d23;d20s24;s24;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C23H31N3O |
All Atoms: | 27 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.951 |
Area: | 546.805 |
Solvation: | -2.71914 |
Coulombic: | -33.3793 |
Bond Count [?]
All: | 29 |
Single: | 22 |
Double: | 7 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 365.512 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 6.48 |
LogP (Chemaxon): | 5.62 |
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 |
---|