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Chemical ID: 7115145

Chemical ID:

7115145

Name [?]:

ethyl 2-bromo-3-(4-methoxyphenyl)-propanoate

SMILES [?]:

CCOC(=O)C(Cc1ccc(cc1)OC)Br

InChi [?]:

InChI=1/C12H15BrO3/c1-3-16-12(14)11(13)8-9-4-6-10(15-2)7-5-9/h4-7,11H,3,8H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,15,2,9,13,10,12,7,8,11,6,4,16,5,14,3/E:(4,5)(6,7)/rA:16cCCOCOCCCCCCCCOCBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;d9;s10;d11;d8s12;s11;s14;s6;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₅BrO₃
All Atoms:	31
Heavy Atoms:	16
Chiral Atoms:	1

ZAP Information [?]

Total:	7.75173
Area:	434.599
Solvation:	-3.11326
Coulombic:	-26.8476

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	287.15
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.89
LogP (Chemaxon):	2.83

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