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Chemical ID: 6879648

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6879648

Name [?]:

[2-(4-methoxyphenyl)-6-methyl-4-oxo-chromen-3-yl] 4-nitrobenzoate

SMILES [?]:

Cc1ccc2c(c1)c(=O)c(c(o2)c3ccc(cc3)OC)OC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H17NO7/c1-14-3-12-20-19(13-14)21(26)23(22(31-20)15-6-10-18(30-2)11-7-15)32-24(27)16-4-8-17(9-5-16)25(28)29/h3-13H,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,3,25,29,14,18,26,28,15,17,4,7,2,13,24,27,16,6,5,8,11,10,22,30,9,23,31,32,19,12,21/E:(4,5)(6,7)(8,9)(10,11)(28,29)/CRV:25.5/rA:32nCCCCCCCCOCCOCCCCCCOCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s8;d10;s5s11;s11;s13;d14;s15;d16;d13s17;s16;s19;s10;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₁₇NO₇
All Atoms:	49
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	6.20709
Area:	642.949
Solvation:	-9.86662
Coulombic:	-56.6975

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	431.394
H-Bond Donors:	0
H-Bond Acceptors:	7
XLogP:	5.58
LogP (Chemaxon):	5.02

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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