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Chemical ID: 6847236

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccco3)OCC(=O)c4cccc(c4)[N+](=O)[O-])C

Chemical ID:

6847236

Name [?]:

2-(2-furyl)-6,8-dimethyl-3-[2-(3-nitrophenyl)-2-oxo-ethoxy]-chromen-4-one

SMILES [?]:

Cc1cc(c2c(c1)c(=O)c(c(o2)c3ccco3)OCC(=O)c4cccc(c4)[N+](=O)[O-])C

InChi [?]:

InChI=1/C23H17NO7/c1-13-9-14(2)21-17(10-13)20(26)23(22(31-21)19-7-4-8-29-19)30-12-18(25)15-5-3-6-16(11-15)24(27)28/h3-11H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,31,24,15,23,25,14,16,3,7,27,19,2,4,22,26,6,20,13,8,5,11,10,28,21,9,29,30,17,18,12/E:(27,28)/CRV:24.5/rA:31nCCCCCCCCOCCOCCCCOOCCOCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;d13;s14;d15;s13s16;s10;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₇NO₇
All Atoms:	48
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	3.92311
Area:	631.062
Solvation:	-11.8534
Coulombic:	-50.6578

Bond Count [?]

All:	34
Single:	22
Double:	12
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	419.384
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	4.33
LogP (Chemaxon):	4.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value