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Chemical ID: 7245735
Chemical ID:
7245735
Name [?]:
3-benzothiazol-2-yl-2-methyl-2-phenyl-propanoic acid
SMILES [?]:
CC(Cc1nc2ccccc2s1)(c3ccccc3)C(=O)O
InChi [?]:
InChI=1/C17H15NO2S/c1-17(16(19)20,12-7-3-2-4-8-12)11-15-18-13-9-5-6-10-14(13)21-15/h2-10H,11H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,15,17,8,9,14,18,7,10,3,13,6,11,4,19,2,5,20,21,12/E:(3,4)(7,8)(19,20)/rA:21cCCCCNCCCCCCSCCCCCCCOO/rB:s1;s2;s3;d4;s5;s6;d7;s8;d9;d6s10;s4s11;s2;s13;d14;s15;d16;d13s17;s2;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H15NO2S |
All Atoms: | 36 |
Heavy Atoms: | 21 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 9.42384 |
Area: | 471.588 |
Solvation: | -2.36587 |
Coulombic: | -34.9178 |
Bond Count [?]
All: | 23 |
Single: | 15 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 297.373 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 3.36 |
LogP (Chemaxon): | 4.69 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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