ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6913576

Chemical ID:

6913576

Name [?]:

methyl 5-[(4-bromo-2-fluoro-phenoxy)methyl]furan-2-carboxylate

SMILES [?]:

COC(=O)c1ccc(o1)COc2ccc(cc2F)Br

InChi [?]:

InChI=1/C13H10BrFO4/c1-17-13(16)12-5-3-9(19-12)7-18-11-4-2-8(14)6-10(11)15/h2-6H,7H2,1H3

InChi Info:

AuxInfo=1/0/N:1,14,7,13,6,16,10,15,8,17,12,5,3,19,18,4,2,11,9/rA:19nCOCOCCCCOCOCCCCCCFBr/rB:s1;s2;d3;s3;d5;s6;d7;s5s8;s8;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₀BrFO₄
All Atoms:	29
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	6.50716
Area:	469.619
Solvation:	-5.23331
Coulombic:	-39.4356

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	329.118
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	3.25
LogP (Chemaxon):	2.76

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value