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Chemical ID: 4958944
Chemical ID:
4958944
Name [?]:
phenyl 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)OC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C13H9BrO2/c14-11-8-6-10(7-9-11)13(15)16-12-4-2-1-3-5-12/h1-9H
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,11,15,12,14,10,13,4,8,16,9,7/E:(2,3)(4,5)(6,7)(8,9)/rA:16nCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;d8;s8;s10;d11;s12;d13;d10s14;s13;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H9BrO2 |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.93519 |
Area: | 411.945 |
Solvation: | -1.36345 |
Coulombic: | -22.5093 |
Bond Count [?]
All: | 17 |
Single: | 10 |
Double: | 7 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 277.113 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.32 |
LogP (Chemaxon): | 4.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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