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Chemical ID: 4438960
Chemical ID:
4438960
Name [?]:
[4-[(4-bromophenyl)methoxy]-3-ethoxy-phenyl]methanol
SMILES [?]:
CCOc1cc(ccc1OCc2ccc(cc2)Br)CO
InChi [?]:
InChI=1/C16H17BrO3/c1-2-19-16-9-13(10-18)5-8-15(16)20-11-12-3-6-14(17)7-4-12/h3-9,18H,2,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,13,17,7,14,16,8,5,19,11,12,6,15,9,4,18,20,3,10/E:(3,4)(6,7)/rA:20nCCOCCCCCCOCCCCCCCBrCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s15;s6;s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H17BrO3 |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.11221 |
Area: | 506.768 |
Solvation: | -5.55698 |
Coulombic: | -32.7618 |
Bond Count [?]
All: | 21 |
Single: | 15 |
Double: | 6 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 337.208 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.7 |
LogP (Chemaxon): | 3.92 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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