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Chemical ID: 6847273

Cc1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)C)C)OC(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6847273

Name [?]:

[5,7-dimethyl-4-oxo-2-(p-tolyl)chromen-3-yl] 4-nitrobenzoate

SMILES [?]:

Cc1ccc(cc1)c2c(c(=O)c3c(cc(cc3o2)C)C)OC(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H19NO6/c1-14-4-6-17(7-5-14)23-24(22(27)21-16(3)12-15(2)13-20(21)31-23)32-25(28)18-8-10-19(11-9-18)26(29)30/h4-13H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,19,20,3,7,4,6,25,29,26,28,14,16,2,15,13,5,24,27,17,12,10,8,9,22,30,11,23,31,32,18,21/E:(4,5)(6,7)(8,9)(10,11)(29,30)/CRV:26.5/rA:32nCCCCCCCCCCOCCCCCCOCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s9;d10;s10;s12;d13;s14;d15;d12s16;s8s17;s15;s13;s9;s21;d22;s22;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₁₉NO₆
All Atoms:	51
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	7.80908
Area:	641.201
Solvation:	-8.22095
Coulombic:	-50.5476

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	429.422
H-Bond Donors:	0
H-Bond Acceptors:	6
XLogP:	6.54
LogP (Chemaxon):	6.2

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