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Chemical ID: 5297365
Chemical ID:
5297365
Name [?]:
N-benzyl-1-(3-ethylbenzothiazol-2-yl)-prop-1-en-2-amine
SMILES [?]:
CC[n+]1c2ccccc2sc1C=C(C)NCc3ccccc3
InChi [?]:
InChI=1/C19H20N2S/c1-3-21-17-11-7-8-12-18(17)22-19(21)13-15(2)20-14-16-9-5-4-6-10-16/h4-13H,3,14H2,1-2H3/p+1
InChi Info:
AuxInfo=1/5/N:1,14,2,20,19,21,6,7,18,22,5,8,12,16,13,17,4,9,11,15,3,10/E:(5,6)(9,10)/rA:22nCCN+CCCCCCSCCCCNCCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d3s10;s11;w12;s13;s13;s15;s16;s17;d18;s19;d20;d17s21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H21N2S+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -12.7059 |
Area: | 523.207 |
Solvation: | -25.7861 |
Coulombic: | 2.5602 |
Bond Count [?]
All: | 24 |
Single: | 16 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 309.45 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 5.13 |
LogP (Chemaxon): | 0.4 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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