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Chemical ID: 7184406
Chemical ID:
7184406
Name [?]:
[2,5-dioxo-1-(2-thienylmethyl)pyrrolidin-3-yl]-[2-(4-sulfamoylphenyl)ethyl]ammonium
SMILES [?]:
c1cc(sc1)CN2C(=O)CC(C2=O)[NH2+]CCc3ccc(cc3)S(=O)(=O)N
InChi [?]:
InChI=1/C17H19N3O4S2/c18-26(23,24)14-5-3-12(4-6-14)7-8-19-15-10-16(21)20(17(15)22)11-13-2-1-9-25-13/h1-6,9,15,19H,7-8,10-11H2,(H2,18,23,24)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,22,19,21,16,15,5,10,6,17,3,20,11,8,12,26,14,7,9,13,24,25,4,23/E:(3,4)(5,6)(23,24)/CRV:26.6/rA:26cCCCSCCNCOCCCON+CCCCCCCCSOON/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s7s11;d12;s11;s14;s15;s16;s17;d18;s19;d20;d17s21;s20;d23;d23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H20N3O4S2+ |
All Atoms: | 46 |
Heavy Atoms: | 26 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -27.0142 |
Area: | 600.352 |
Solvation: | -42.023 |
Coulombic: | 3.37562 |
Bond Count [?]
All: | 28 |
Single: | 19 |
Double: | 9 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 394.491 |
H-Bond Donors: | 4 |
H-Bond Acceptors: | 7 |
XLogP: | 0.26 |
LogP (Chemaxon): | 0.54 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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