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Chemical ID: 6204442
Chemical ID:
6204442
Name [?]:
1,7-dimethyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)-indolin-2-one
SMILES [?]:
Cc1cccc2c1N(C(=O)C2=C3C(=O)NC(=S)N3)C
InChi [?]:
InChI=1/C13H11N3O2S/c1-6-4-3-5-7-8(12(18)16(2)10(6)7)9-11(17)15-13(19)14-9/h3-5H,1-2H3,(H2,14,15,17,19)
InChi Info:
AuxInfo=1/1/N:1,19,4,3,5,2,6,11,12,7,13,9,16,18,15,8,14,10,17/rA:19nCCCCCCCNCOCCCONCSNC/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;d9;s6s9;w11;s12;d13;s13;s15;d16;s12s16;s8;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H11N3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.87293 |
Area: | 429.496 |
Solvation: | -1.86447 |
Coulombic: | -50.8807 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 273.311 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 5 |
XLogP: | 1.21 |
LogP (Chemaxon): | 0.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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