Chemical ID: 7380972

c1cc(ccc1C=C2C(=O)c3ccc(c(c3O2)CN4CCCCCC4)O)[N+](=O)[O-]
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

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Experimental Annotations

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Descriptor Annotations

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