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Chemical ID: 7154410
Chemical ID:
7154410
Name [?]:
2-(4-benzothiazol-2-ylpiperazin-1-yl)propanoic acid
SMILES [?]:
CC(C(=O)O)N1CCN(CC1)c2nc3ccccc3s2
InChi [?]:
InChI=1/C14H17N3O2S/c1-10(13(18)19)16-6-8-17(9-7-16)14-15-11-4-2-3-5-12(11)20-14/h2-5,10H,6-9H2,1H3,(H,18,19)
InChi Info:
AuxInfo=1/1/N:1,16,17,15,18,7,11,8,10,2,14,19,3,12,13,6,9,4,5,20/E:(6,7)(8,9)(18,19)/rA:20cCCCOONCCNCCCNCCCCCCS/rB:s1;s2;d3;s3;s2;s6;s7;s8;s9;s6s10;s9;d12;s13;s14;d15;s16;d17;d14s18;s12s19;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H17N3O2S |
All Atoms: | 37 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.87215 |
Area: | 466.278 |
Solvation: | -2.7848 |
Coulombic: | -46.0252 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 291.37 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 1.69 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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