ChemDB: Chemical Search
Download
Chemical ID: 6168107
Chemical ID:
6168107
Name [?]:
2-[9-(4-allyloxy-3-chloro-5-methoxy-phenyl)-3,3,6,6-tetramethyl-1,8-dioxo-4,5,7,9-tetrahydro-2H-acridin-10-yl]acetic acid
SMILES [?]:
CC1(CC2=C(C(C3=C(N2CC(=O)O)CC(CC3=O)(C)C)c4cc(c(c(c4)Cl)OCC=C)OC)C(=O)C1)C
InChi [?]:
InChI=1/C29H34ClNO6/c1-7-8-37-27-17(30)9-16(10-22(27)36-6)24-25-18(11-28(2,3)13-20(25)32)31(15-23(34)35)19-12-29(4,5)14-21(33)26(19)24/h7,9-10,24H,1,8,11-15H2,2-6H3,(H,34,35)
InChi Info:
AuxInfo=1/1/N:31,1,37,19,20,33,30,29,26,22,3,14,36,16,10,21,25,4,8,34,17,23,11,6,5,7,24,2,15,27,9,35,18,12,13,32,28/E:(2,3,4,5)(11,12)(13,14)(18,19)(20,21)(25,26)(28,29)(32,33)(34,35)/rA:37nCCCCCCCCNCCOOCCCCOCCCCCCCCClOCCCOCCOCC/rB:s1;s2;s3;d4;s5;s6;d7;s4s8;s9;s10;d11;s11;s8;s14;s15;s7s16;d17;s15;s15;s6;s21;d22;s23;d24;d21s25;s25;s24;s28;s29;d30;s23;s32;s5;d34;s2s34;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C29H34ClNO6 |
All Atoms: | 37 |
Heavy Atoms: | 37 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8493 |
Area: | 716.444 |
Solvation: | -7.06178 |
Coulombic: | -63.9837 |
Bond Count [?]
All: | 40 |
Single: | 31 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 528.036 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.62 |
LogP (Chemaxon): | 3.9 |
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 |
---|