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Chemical ID: 6834817
Chemical ID:
6834817
Name [?]:
5-methylene-2-phenyl-4-(2-thienylmethylene)pyrazolidin-3-one
SMILES [?]:
C=c1c(=Cc2cccs2)c(=O)n([nH]1)c3ccccc3
InChi [?]:
InChI=1/C15H12N2OS/c1-11-14(10-13-8-5-9-19-13)15(18)17(16-11)12-6-3-2-4-7-12/h2-10,16H,1H2
InChi Info:
AuxInfo=1/0/N:1,17,16,18,7,15,19,6,8,4,2,14,5,3,10,13,12,11,9/E:(3,4)(6,7)/rA:19nCCCCCCCCSCONNCCCCCC/rB:d1;s2;w3;s4;d5;s6;d7;s5s8;s3;d10;s10;s2s12;s12;s14;d15;s16;d17;d14s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H12N2OS |
All Atoms: | 31 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.1662 |
Area: | 441.559 |
Solvation: | -1.87276 |
Coulombic: | -26.122 |
Bond Count [?]
All: | 21 |
Single: | 13 |
Double: | 8 |
Rotors: | 2 |
Chiral: | 1 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 268.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 1 |
XLogP: | 2.86 |
LogP (Chemaxon): | 3.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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