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Chemical ID: 4364494
Chemical ID:
4364494
Name [?]:
7-bromo-5-methyl-3-(5-oxo-2-thioxo-imidazolidin-4-ylidene)-indolin-2-one
SMILES [?]:
Cc1cc2c(c(c1)Br)NC(=O)C2=C3C(=O)NC(=S)N3
InChi [?]:
InChI=1/C12H8BrN3O2S/c1-4-2-5-7(9-11(18)16-12(19)15-9)10(17)14-8(5)6(13)3-4/h2-3H,1H3,(H,14,17)(H2,15,16,18,19)
InChi Info:
AuxInfo=1/1/N:1,3,7,2,4,6,12,5,13,10,14,17,8,9,19,16,11,15,18/rA:19nCCCCCCCBrNCOCCCONCSN/rB:s1;s2;d3;s4;d5;d2s6;s6;s5;s9;d10;s4s10;w12;s13;d14;s14;s16;d17;s13s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H8BrN3O2S |
All Atoms: | 19 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.33654 |
Area: | 443.582 |
Solvation: | -1.75302 |
Coulombic: | -55.0276 |
Bond Count [?]
All: | 21 |
Single: | 14 |
Double: | 7 |
Rotors: | 0 |
Chiral: | 1 |
Rigid Segments: | 1 |
Chemical Properties
Molecular Weight: | 338.181 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 5 |
XLogP: | 2.07 |
LogP (Chemaxon): | 1.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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