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Chemical ID: 4251119
Chemical ID:
4251119
Name [?]:
benzyl 4-bromobenzoate
SMILES [?]:
c1ccc(cc1)COC(=O)c2ccc(cc2)Br
InChi [?]:
InChI=1/C14H11BrO2/c15-13-8-6-12(7-9-13)14(16)17-10-11-4-2-1-3-5-11/h1-9H,10H2
InChi Info:
AuxInfo=1/0/N:1,2,6,3,5,12,16,13,15,7,4,11,14,9,17,10,8/E:(2,3)(4,5)(6,7)(8,9)/rA:17nCCCCCCCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H11BrO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.42305 |
Area: | 440.611 |
Solvation: | -1.59223 |
Coulombic: | -23.2936 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.14 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.47 |
LogP (Chemaxon): | 4.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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