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Chemical ID: 6493317
Chemical ID:
6493317
Name [?]:
4-benzothiazol-2-yl-N,N-diethyl-aniline
SMILES [?]:
CCN(CC)c1ccc(cc1)c2nc3ccccc3s2
InChi [?]:
InChI=1/C17H18N2S/c1-3-19(4-2)14-11-9-13(10-12-14)17-18-15-7-5-6-8-16(15)20-17/h5-12H,3-4H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,5,2,4,16,17,15,18,8,10,7,11,9,6,14,19,12,13,3,20/E:(1,2)(3,4)(9,10)(11,12)/rA:20nCCNCCCCCCCCCNCCCCCCS/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;d12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H18N2S |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.8086 |
Area: | 486.385 |
Solvation: | -1.35107 |
Coulombic: | -15.0646 |
Bond Count [?]
All: | 22 |
Single: | 15 |
Double: | 7 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 282.404 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 4.52 |
LogP (Chemaxon): | 5.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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