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Chemical ID: 4288056
Chemical ID:
4288056
Name [?]:
2-bromo-6-methoxy-4-[(3-methyl-1-piperidyl)methyl]phenol
SMILES [?]:
CC1CCCN(C1)Cc2cc(c(c(c2)Br)O)OC
InChi [?]:
InChI=1/C14H20BrNO2/c1-10-4-3-5-16(8-10)9-11-6-12(15)14(17)13(7-11)18-2/h6-7,10,17H,3-5,8-9H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,18,4,3,5,14,10,7,8,2,9,13,11,12,15,6,16,17/rA:18cCCCCCNCCCCCCCCBrOOC/rB:s1;s2;s3;s4;s5;s2s6;s6;s8;s9;d10;s11;d12;d9s13;s13;s12;s11;s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO2 |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 7.90967 |
Area: | 453.486 |
Solvation: | -3.42749 |
Coulombic: | -29.1616 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 314.218 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.01 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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