Chemical ID: 7245735

CC(Cc1nc2ccccc2s1)(c3ccccc3)C(=O)O
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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Descriptor Annotations

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