Chemical ID: 4253032

COc1ccc(cc1CNCc2cccs2)Br
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

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Descriptor Annotations

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