Chemical ID: 7154410

CC(C(=O)O)N1CCN(CC1)c2nc3ccccc3s2
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

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