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Chemical ID: 7386920
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 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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Experimental Annotations
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Descriptor Annotations
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