Chemical ID: 7386920

COCCN(CCOC)Cc1c(ccc2c1OC(=Cc3cccc(c3)[N+](=O)[O-])C2=O)O
Chemical ID:
7386920
Name [?]:
7-[bis(2-methoxyethyl)aminomethyl]-6-hydroxy-2-[(3-nitrophenyl)methylene]benzofuran-3-one
SMILES [?]:
COCCN(CCOC)Cc1c(ccc2c1OC(=Cc3cccc(c3)[N+](=O)[O-])C2=O)O
InChi [?]:
InChI=1/C22H24N2O7/c1-29-10-8-23(9-11-30-2)14-18-19(25)7-6-17-21(26)20(31-22(17)18)13-15-4-3-5-16(12-15)24(27)28/h3-7,12-13,25H,8-11,14H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,9,22,21,23,14,13,4,6,3,7,25,19,10,20,24,15,11,12,18,29,16,5,26,31,30,27,28,2,8,17/E:(1,2)(8,9)(10,11)(27,28)(29,30)/CRV:24.5/rA:31nCOCCNCCOCCCCCCCCOCCCCCCCCN+OO-COO/rB:s1;s2;s3;s4;s5;s6;s7;s8;s5;s10;s11;d12;s13;d14;d11s15;s16;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s15s18;d29;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C22H24N2O7
All Atoms:55
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:3.11385
Area:634.249
Solvation:-12.7424
Coulombic:-64.0957
Bond Count [?]
All:33
Single:24
Double:9
Rotors:10
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:428.435
H-Bond Donors:1
H-Bond Acceptors:9
XLogP:2.37
LogP (Chemaxon):2.56

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Experimental Annotations

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Descriptor Annotations

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