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Chemical ID: 5682384
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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