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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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Experimental Annotations
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Descriptor Annotations
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