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Chemical ID: 6672903
Chemical ID:
6672903
Name [?]:
1-benzyloxy-4-bromo-2-methoxy-benzene
SMILES [?]:
COc1cc(ccc1OCc2ccccc2)Br
InChi [?]:
InChI=1/C14H13BrO2/c1-16-14-9-12(15)7-8-13(14)17-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,15,12,16,6,7,4,10,11,5,8,3,17,2,9/E:(3,4)(5,6)/rA:17nCOCCCCCCOCCCCCCCBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s5;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H13BrO2 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.67009 |
Area: | 436.931 |
Solvation: | -4.25319 |
Coulombic: | -16.4632 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 293.156 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.11 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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