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Chemical ID: 5407106

c1cc(cc(c1)[N+](=O)[O-])C2=NC(=Cc3ccc4c(c3)OCCO4)C(=O)O2

Chemical ID:

5407106

Name [?]:

4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-ylmethylene)-2-(3-nitrophenyl)-oxazol-5-one

SMILES [?]:

c1cc(cc(c1)[N+](=O)[O-])C2=NC(=Cc3ccc4c(c3)OCCO4)C(=O)O2

InChi [?]:

InChI=1/C18H12N2O6/c21-18-14(8-11-4-5-15-16(9-11)25-7-6-24-15)19-17(26-18)12-2-1-3-13(10-12)20(22)23/h1-5,8-10H,6-7H2

InChi Info:

AuxInfo=1/0/N:1,2,6,15,16,22,21,13,19,4,14,3,5,12,17,18,10,24,11,7,25,8,9,23,20,26/E:(22,23)/CRV:20.5/rA:26nCCCCCCN+OO-CNCCCCCCCCOCCOCOO/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;d10;s11;w12;s13;s14;d15;s16;d17;d14s18;s18;s20;s21;s17s22;s12;d24;s10s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₂N₂O₆
All Atoms:	26
Heavy Atoms:	26
Chiral Atoms:	0

ZAP Information [?]

Total:	4.67353
Area:	549.564
Solvation:	-9.06557
Coulombic:	-54.52

Bond Count [?]

All:	29
Single:	19
Double:	10
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	352.298
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	3.17
LogP (Chemaxon):	2.93

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