ChemDB: Chemical Search
Download
Chemical ID: 5477610
Chemical ID:
5477610
Name [?]:
4-[(3-ethoxy-4-hydroxy-phenyl)methylene]-2-tert-butyl-2,3-dihydro-1H-acridine-9-carboxylic acid
SMILES [?]:
CCOc1cc(ccc1O)C=C2CC(Cc3c2nc4ccccc4c3C(=O)O)C(C)(C)C
InChi [?]:
InChI=1/C27H29NO4/c1-5-32-23-13-16(10-11-22(23)29)12-17-14-18(27(2,3)4)15-20-24(26(30)31)19-8-6-7-9-21(19)28-25(17)20/h6-13,18,29H,5,14-15H2,1-4H3,(H,30,31)
InChi Info:
AuxInfo=1/1/N:1,30,31,32,2,22,21,23,20,7,8,11,5,13,15,6,12,14,24,16,19,9,4,25,17,26,29,18,10,27,28,3/E:(2,3,4)(30,31)/rA:32cCCOCCCCCCOCCCCCCCNCCCCCCCCOOCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s6;w11;s12;s13;s14;s15;s12s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s25;d26;s26;s14;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H29NO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.7438 |
Area: | 653.636 |
Solvation: | -4.5971 |
Coulombic: | -58.9721 |
Bond Count [?]
All: | 35 |
Single: | 25 |
Double: | 10 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 431.523 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 6.55 |
LogP (Chemaxon): | 6.08 |
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 |
---|