ChemDB: Chemical Search
Download
Chemical ID: 4801187
Chemical ID:
4801187
Name [?]:
None
SMILES [?]:
CCOc1ccc(cc1)C2c3c(=O)c4ccccc4oc3C(=O)N2CCc5ccccc5
InChi [?]:
InChI=1/C27H23NO4/c1-2-31-20-14-12-19(13-15-20)24-23-25(29)21-10-6-7-11-22(21)32-26(23)27(30)28(24)17-16-18-8-4-3-5-9-18/h3-15,24H,2,16-17H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,30,29,31,16,17,28,32,15,18,6,8,5,9,26,25,27,7,4,14,19,11,10,12,21,22,24,13,23,3,20/E:(4,5)(8,9)(12,13)(14,15)/rA:32cCCOCCCCCCCCCOCCCCCCOCCONCCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s19;d11s20;s21;d22;s10s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C27H23NO4 |
All Atoms: | 32 |
Heavy Atoms: | 32 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 11.9557 |
Area: | 658.282 |
Solvation: | -4.50139 |
Coulombic: | -44.8673 |
Bond Count [?]
All: | 36 |
Single: | 24 |
Double: | 12 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 425.476 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.63 |
LogP (Chemaxon): | 4.77 |
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 |
---|