Chemical ID: 4456248

COC(Cc1nc2ccccc2s1)C(=O)O
Chemical ID:
4456248
Name [?]:
3-benzothiazol-2-yl-2-methoxy-propanoic acid
SMILES [?]:
COC(Cc1nc2ccccc2s1)C(=O)O
InChi [?]:
InChI=1/C11H11NO3S/c1-15-8(11(13)14)6-10-12-7-4-2-3-5-9(7)16-10/h2-5,8H,6H2,1H3,(H,13,14)
InChi Info:
AuxInfo=1/1/N:1,9,10,8,11,4,7,3,12,5,14,6,15,16,2,13/E:(13,14)/rA:16cCOCCCNCCCCCCSCOO/rB:s1;s2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;s5s12;s3;d14;s14;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H11NO3S
All Atoms:16
Heavy Atoms:16
Chiral Atoms:1
ZAP Information [?]
Total:6.50664
Area:398.549
Solvation:-3.45708
Coulombic:-41.36
Bond Count [?]
All:17
Single:12
Double:5
Rotors:4
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:237.276
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:0.92
LogP (Chemaxon):1.94

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