Chemical ID: 5682384

c1cc(cc(c1)F)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]
Chemical ID:
5682384
Name [?]:
(9-nitro-3,5-dioxabicyclo[4.4.0]deca-6,8,10-trien-7-yl)methyl 3-fluorobenzoate
SMILES [?]:
c1cc(cc(c1)F)C(=O)OCc2cc(cc3c2OCOC3)[N+](=O)[O-]
InChi [?]:
InChI=1/C16H12FNO6/c17-13-3-1-2-10(4-13)16(19)23-8-12-6-14(18(20)21)5-11-7-22-9-24-15(11)12/h1-6H,7-9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,4,15,13,21,11,19,3,16,12,5,14,17,8,7,22,9,23,24,20,10,18/E:(20,21)/CRV:18.5/rA:24nCCCCCCFCOOCCCCCCCOCOCN+OO-/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s18;s19;s16s20;s14;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H12FNO6
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:2.82987
Area:513.588
Solvation:-10.0098
Coulombic:-50.3844
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:333.268
H-Bond Donors:0
H-Bond Acceptors:7
XLogP:3.15
LogP (Chemaxon):3.14

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Descriptor Annotations

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