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Chemical ID: 4453958
Chemical ID:
4453958
Name [?]:
(3-nitrophenyl)methyl 4-fluorobenzoate
SMILES [?]:
c1cc(cc(c1)[N+](=O)[O-])COC(=O)c2ccc(cc2)F
InChi [?]:
InChI=1/C14H10FNO4/c15-12-6-4-11(5-7-12)14(17)20-9-10-2-1-3-13(8-10)16(18)19/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,15,19,16,18,4,10,3,14,17,5,12,20,7,13,8,9,11/E:(4,5)(6,7)(18,19)/CRV:16.5/rA:20nCCCCCCN+OO-COCOCCCCCCF/rB:s1;d2;s3;d4;d1s5;s5;d7;s7;s3;s10;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10FNO4 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.65675 |
Area: | 469.056 |
Solvation: | -8.06964 |
Coulombic: | -36.7216 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 275.232 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 3.6 |
LogP (Chemaxon): | 3.46 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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