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Chemical ID: 7390950
Chemical ID:
7390950
Name [?]:
6-hydroxy-7-(morpholinomethyl)-2-[(4-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCOCC4)O)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H18N2O6/c23-17-6-5-15-19(24)18(11-13-1-3-14(4-2-13)22(25)26)28-20(15)16(17)12-21-7-9-27-10-8-21/h1-6,11,23H,7-10,12H2
InChi Info:
AuxInfo=1/0/N:1,5,2,4,12,13,20,24,21,23,7,18,6,3,11,15,14,8,9,16,19,26,25,10,27,28,22,17/E:(1,2)(3,4)(7,8)(9,10)(25,26)/CRV:22.5/rA:28nCCCCCCCCCOCCCCCCOCNCCOCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;w7;s8;d9;s9;s11;d12;s13;d14;d11s15;s8s16;s15;s18;s19;s20;s21;s22;s19s23;s14;s3;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H18N2O6 |
All Atoms: | 46 |
Heavy Atoms: | 28 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.40883 |
Area: | 571.43 |
Solvation: | -9.87693 |
Coulombic: | -58.475 |
Bond Count [?]
All: | 31 |
Single: | 22 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 382.367 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 8 |
XLogP: | 2.35 |
LogP (Chemaxon): | 2.55 |
Name Annotations
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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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