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Chemical ID: 7380972
Chemical ID:
7380972
Name [?]:
7-(azepan-1-ylmethyl)-6-hydroxy-2-[(4-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCCCCC4)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C22H22N2O5/c25-19-10-9-17-21(26)20(13-15-5-7-16(8-6-15)24(27)28)29-22(17)18(19)14-23-11-3-1-2-4-12-23/h5-10,13,25H,1-4,11-12,14H2
InChi Info:
AuxInfo=1/0/N:22,23,21,24,1,5,2,4,12,13,20,25,7,18,6,3,11,15,14,8,9,16,19,27,26,10,28,29,17/E:(1,2)(3,4)(5,6)(7,8)(11,12)(27,28)/CRV:24.5/rA:29nCCCCCCCCCOCCCCCCOCNCCCCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s15;s18;s19;s20;s21;s22;s23;s19s24;s14;s3;d27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H22N2O5 |
All Atoms: | 51 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.63157 |
Area: | 595.014 |
Solvation: | -8.24379 |
Coulombic: | -51.5171 |
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: | 3.97 |
LogP (Chemaxon): | 3.81 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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