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Chemical ID: 3992036
Chemical ID:
3992036
Name [?]:
2-benzothiazol-2-ylaniline
SMILES [?]:
c1ccc(c(c1)c2nc3ccccc3s2)N
InChi [?]:
InChI=1/C13H10N2S/c14-10-6-2-1-5-9(10)13-15-11-7-3-4-8-12(11)16-13/h1-8H,14H2
InChi Info:
AuxInfo=1/0/N:1,2,11,12,6,3,10,13,5,4,9,14,7,16,8,15/rA:16nCCCCCCCNCCCCCCSN/rB:s1;d2;s3;d4;d1s5;s5;d7;s8;s9;d10;s11;d12;d9s13;s7s14;s4;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H10N2S |
All Atoms: | 16 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.63842 |
Area: | 392.183 |
Solvation: | -1.16617 |
Coulombic: | -25.2828 |
Bond Count [?]
All: | 18 |
Single: | 11 |
Double: | 7 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 226.298 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 1 |
XLogP: | 2.65 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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