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Chemical ID: 6303382
Chemical ID:
6303382
Name [?]:
3-[(4-bromophenoxy)methyl]-4-methoxy-benzaldehyde
SMILES [?]:
COc1ccc(cc1COc2ccc(cc2)Br)C=O
InChi [?]:
InChI=1/C15H13BrO3/c1-18-15-7-2-11(9-17)8-12(15)10-19-14-5-3-13(16)4-6-14/h2-9H,10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,5,13,15,12,16,4,7,18,9,6,8,14,11,3,17,19,2,10/E:(3,4)(5,6)/rA:19nCOCCCCCCCOCCCCCCBrCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;d11s15;s14;s6;d18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H13BrO3 |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.01184 |
Area: | 472.211 |
Solvation: | -3.79345 |
Coulombic: | -23.9913 |
Bond Count [?]
All: | 20 |
Single: | 13 |
Double: | 7 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 321.166 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.06 |
LogP (Chemaxon): | 3.79 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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