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Chemical ID: 7101037
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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