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Chemical ID: 6705979
Chemical ID:
6705979
Name [?]:
2-[2,5-dioxo-1-(p-tolyl)pyrrolidin-3-yl]sulfanylbenzoate
SMILES [?]:
Cc1ccc(cc1)N2C(=O)CC(C2=O)Sc3ccccc3C(=O)[O-]
InChi [?]:
InChI=1/C18H15NO4S/c1-11-6-8-12(9-7-11)19-16(20)10-15(17(19)21)24-14-5-3-2-4-13(14)18(22)23/h2-9,15H,10H2,1H3,(H,22,23)/p-1
InChi Info:
AuxInfo=1/1/N:1,19,18,20,17,3,7,4,6,11,2,5,21,16,12,9,13,22,8,10,14,23,24,15/E:(6,7)(8,9)(22,23)/rA:24cCCCCCCCNCOCCCOSCCCCCCCOO-/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s8s12;d13;s12;s15;s16;d17;s18;d19;d16s20;s21;d22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H14NO4S- |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -31.6008 |
Area: | 516.441 |
Solvation: | -44.5118 |
Coulombic: | -23.8373 |
Bond Count [?]
All: | 26 |
Single: | 17 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 340.374 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 2.31 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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