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Chemical ID: 6878606
Chemical ID:
6878606
Name [?]:
(3-bromophenyl)methyl 3-bromobenzoate
SMILES [?]:
c1cc(cc(c1)Br)COC(=O)c2cccc(c2)Br
InChi [?]:
InChI=1/C14H10Br2O2/c15-12-5-1-3-10(7-12)9-18-14(17)11-4-2-6-13(16)8-11/h1-8H,9H2
InChi Info:
AuxInfo=1/0/N:1,14,2,13,6,15,4,17,8,3,12,5,16,10,7,18,11,9/rA:18nCCCCCCBrCOCOCCCCCCBr/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H10Br2O2 |
All Atoms: | 28 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.2739 |
Area: | 472.642 |
Solvation: | -1.54214 |
Coulombic: | -23.0131 |
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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