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Chemical ID: 7316484

COc1cc(cc(c1O)[N+](=O)[O-])C=CC(=O)c2ccc3c(c2)OCCO3

Chemical ID:

7316484

Name [?]:

1-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-3-(4-hydroxy-3-methoxy-5-nitro-phenyl)-prop-2-en-1-one

SMILES [?]:

COc1cc(cc(c1O)[N+](=O)[O-])C=CC(=O)c2ccc3c(c2)OCCO3

InChi [?]:

InChI=1/C18H15NO7/c1-24-17-9-11(8-13(18(17)21)19(22)23)2-4-14(20)12-3-5-15-16(10-12)26-7-6-25-15/h2-5,8-10,21H,6-7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,13,18,14,19,25,24,6,4,22,5,17,7,15,20,21,3,8,10,16,9,11,12,2,26,23/E:(22,23)/CRV:19.5/rA:26nCOCCCCCCON+OO-CCCOCCCCCCOCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s7;d10;s10;s5;w13;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s23;s24;s20s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₅NO₇
All Atoms:	41
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	0.998719
Area:	561.152
Solvation:	-13.0301
Coulombic:	-57.1685

Bond Count [?]

All:	28
Single:	19
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	357.314
H-Bond Donors:	1
H-Bond Acceptors:	8
XLogP:	3.39
LogP (Chemaxon):	2.75

Name Annotations

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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