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Chemical ID: 4912775
Chemical ID:
4912775
Name [?]:
1-(3-benzoylsulfanyl-2-methyl-propanoyl)indoline-2-carboxylic acid
SMILES [?]:
CC(CSC(=O)c1ccccc1)C(=O)N2c3ccccc3CC2C(=O)O
InChi [?]:
InChI=1/C20H19NO4S/c1-13(12-26-20(25)14-7-3-2-4-8-14)18(22)21-16-10-6-5-9-15(16)11-17(21)19(23)24/h2-10,13,17H,11-12H2,1H3,(H,23,24)
InChi Info:
AuxInfo=1/1/N:1,10,9,11,19,18,8,12,20,17,22,3,2,7,21,16,23,13,24,5,15,14,25,26,6,4/E:(3,4)(7,8)(23,24)/rA:26cCCCSCOCCCCCCCONCCCCCCCCCOO/rB:s1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s2;d13;s13;s15;s16;d17;s18;d19;d16s20;s21;s15s22;s23;d24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H19NO4S |
All Atoms: | 26 |
Heavy Atoms: | 26 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 10.2719 |
Area: | 568.387 |
Solvation: | -3.93774 |
Coulombic: | -54.0107 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 369.435 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.97 |
LogP (Chemaxon): | 3.47 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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