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Chemical ID: 5705143
Chemical ID:
5705143
Name [?]:
(7-methoxy-2-oxo-chromen-4-yl)methyl 2-chloro-4-fluoro-benzoate
SMILES [?]:
COc1ccc2c(cc(=O)oc2c1)COC(=O)c3ccc(cc3Cl)F
InChi [?]:
InChI=1/C18H12ClFO5/c1-23-12-3-5-13-10(6-17(21)25-16(13)8-12)9-24-18(22)14-4-2-11(20)7-15(14)19/h2-8H,9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,20,4,19,5,8,22,13,14,7,21,3,6,18,23,12,9,16,24,25,10,17,2,15,11/rA:25nCOCCCCCCCOOCCCOCOCCCCCCClF/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;s9;d6s11;d3s12;s7;s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s23;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H12ClFO5 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.15946 |
Area: | 546.323 |
Solvation: | -5.49861 |
Coulombic: | -48.4819 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 362.736 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 4 |
XLogP: | 4.04 |
LogP (Chemaxon): | 3.84 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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