Chemical ID: 7389206

CC1CCCCN1Cc2c(ccc3c2OC(=Cc4ccc(cc4)[N+](=O)[O-])C3=O)O
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

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Experimental Annotations

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Descriptor Annotations

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