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Chemical ID: 4456248
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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