ChemDB: Chemical Search
Download
Chemical ID: 7389206
Chemical ID:
7389206
Name [?]:
6-hydroxy-7-[(2-methyl-1-piperidyl)methyl]-2-[(4-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
CC1CCCCN1Cc2c(ccc3c2OC(=Cc4ccc(cc4)[N+](=O)[O-])C3=O)O
InChi [?]:
InChI=1/C22H22N2O5/c1-14-4-2-3-11-23(14)13-18-19(25)10-9-17-21(26)20(29-22(17)18)12-15-5-7-16(8-6-15)24(27)28/h5-10,12,14,25H,2-4,11,13H2,1H3
InChi Info:
AuxInfo=1/0/N:1,4,5,3,19,23,20,22,12,11,6,17,8,2,18,21,13,9,10,16,27,14,7,24,29,28,25,26,15/E:(5,6)(7,8)(27,28)/CRV:24.5/rA:29cCCCCCCNCCCCCCCOCCCCCCCCN+OO-COO/rB:s1;s2;s3;s4;s5;s2s6;s7;s8;s9;d10;s11;d12;d9s13;s14;s15;w16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s13s16;d27;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 6.22157 |
Area: | 587.591 |
Solvation: | -8.4682 |
Coulombic: | -51.0912 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 394.421 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 7 |
XLogP: | 4.07 |
LogP (Chemaxon): | 3.87 |
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 |
---|