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Chemical ID: 4217557
Chemical ID:
4217557
Name [?]:
1-[(3-bromo-4-methoxy-phenyl)methyl]azocane
SMILES [?]:
COc1ccc(cc1Br)CN2CCCCCCC2
InChi [?]:
InChI=1/C15H22BrNO/c1-18-15-8-7-13(11-14(15)16)12-17-9-5-3-2-4-6-10-17/h7-8,11H,2-6,9-10,12H2,1H3
InChi Info:
AuxInfo=1/0/N:1,15,14,16,13,17,5,4,12,18,7,10,6,8,3,9,11,2/E:(3,4)(5,6)(9,10)/rA:18nCOCCCCCCBrCNCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s10;s11;s12;s13;s14;s15;s16;s11s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H22BrNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.88179 |
Area: | 449.3 |
Solvation: | -2.35072 |
Coulombic: | -13.9034 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 312.245 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.28 |
LogP (Chemaxon): | 3.99 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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