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Chemical ID: 7113697
Chemical ID:
7113697
Name [?]:
4-iodo-N-[(3-methyl-2-thienyl)methyl]aniline
SMILES [?]:
Cc1ccsc1CNc2ccc(cc2)I
InChi [?]:
InChI=1/C12H12INS/c1-9-6-7-15-12(9)8-14-11-4-2-10(13)3-5-11/h2-7,14H,8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,13,10,14,3,4,7,2,12,9,6,15,8,5/E:(2,3)(4,5)/rA:15nCCCCSCCNCCCCCCI/rB:s1;s2;d3;s4;d2s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s12;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H12INS |
All Atoms: | 27 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.81298 |
Area: | 438.681 |
Solvation: | -1.15406 |
Coulombic: | -13.9728 |
Bond Count [?]
All: | 16 |
Single: | 11 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 329.201 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.65 |
LogP (Chemaxon): | 4.27 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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