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Chemical ID: 5323970
Chemical ID:
5323970
Name [?]:
(4-bromophenyl)methyl 3-bromobenzoate
SMILES [?]:
c1cc(cc(c1)Br)C(=O)OCc2ccc(cc2)Br
InChi [?]:
InChI=1/C14H10Br2O2/c15-12-6-4-10(5-7-12)9-18-14(17)11-2-1-3-13(16)8-11/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,2,6,13,17,14,16,4,11,12,3,15,5,8,18,7,9,10/E:(4,5)(6,7)/rA:18nCCCCCCBrCOOCCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;d8;s8;s10;s11;s12;d13;s14;d15;d12s16;s15;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10Br2O2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2609 |
Area: | 472.869 |
Solvation: | -1.56085 |
Coulombic: | -23.0194 |
Bond Count [?]
All: | 19 |
Single: | 12 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 370.036 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 5.26 |
LogP (Chemaxon): | 4.95 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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