Chemical ID: 7390950

c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCOCC4)O)[N+](=O)[O-]
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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Descriptor Annotations

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