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Chemical ID: 4253032
Chemical ID:
4253032
Name [?]:
1-(5-bromo-2-methoxy-phenyl)-N-(2-thienylmethyl)methanamine
SMILES [?]:
COc1ccc(cc1CNCc2cccs2)Br
InChi [?]:
InChI=1/C13H14BrNOS/c1-16-13-5-4-11(14)7-10(13)8-15-9-12-3-2-6-17-12/h2-7,15H,8-9H2,1H3
InChi Info:
AuxInfo=1/0/N:1,14,13,5,4,15,7,9,11,8,6,12,3,17,10,2,16/rA:17nCOCCCCCCCNCCCCCSBr/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;d12;s13;d14;s12s15;s6;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H14BrNOS |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.00876 |
Area: | 462.367 |
Solvation: | -2.5504 |
Coulombic: | -17.9982 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 312.226 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.02 |
LogP (Chemaxon): | 3.3 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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