Chemical ID: 7101037

COc1c(cc(cc1Br)Br)CNCc2cccs2
Chemical ID:
7101037
Name [?]:
1-(3,5-dibromo-2-methoxy-phenyl)-N-(2-thienylmethyl)methanamine
SMILES [?]:
COc1c(cc(cc1Br)Br)CNCc2cccs2
InChi [?]:
InChI=1/C13H13Br2NOS/c1-17-13-9(5-10(14)6-12(13)15)7-16-8-11-3-2-4-18-11/h2-6,16H,7-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,16,15,17,5,7,11,13,4,6,14,8,3,10,9,12,2,18/rA:18nCOCCCCCCBrBrCNCCCCCS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s6;s4;s11;s12;s13;d14;s15;d16;s14s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H13Br2NOS
All Atoms:31
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:9.62179
Area:487.738
Solvation:-2.57167
Coulombic:-17.9983
Bond Count [?]
All:19
Single:14
Double:5
Rotors:5
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:391.122
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.82
LogP (Chemaxon):4.09

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Descriptor Annotations

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