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Chemical ID: 7086647
Chemical ID:
7086647
Name [?]:
4-bromo-N-(2-thienylmethyl)aniline
SMILES [?]:
c1cc(sc1)CNc2ccc(cc2)Br
InChi [?]:
InChI=1/C11H10BrNS/c12-9-3-5-10(6-4-9)13-8-11-2-1-7-14-11/h1-7,13H,8H2
InChi Info:
AuxInfo=1/0/N:1,2,10,12,9,13,5,6,11,8,3,14,7,4/E:(3,4)(5,6)/rA:14nCCCSCCNCCCCCCBr/rB:s1;d2;s3;d1s4;s3;s6;s7;s8;d9;s10;d11;d8s12;s11;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H10BrNS |
All Atoms: | 24 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87243 |
Area: | 402.895 |
Solvation: | -1.19994 |
Coulombic: | -14.1349 |
Bond Count [?]
All: | 15 |
Single: | 10 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.174 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 3.24 |
LogP (Chemaxon): | 3.6 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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