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Chemical ID: 5501623
Chemical ID:
5501623
Name [?]:
5-(4-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
COc1ccc(cc1)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C18H21N3O2S/c1-23-14-8-6-13(7-9-14)21-17(24)15(12-19)16(22)20-18(21)10-4-2-3-5-11-18/h6-9,24H,2-5,10-11H2,1H3,(H,20,22)
InChi Info:
AuxInfo=1/1/N:1,18,19,17,20,5,7,4,8,16,21,22,6,3,11,12,10,15,23,14,9,13,2,24/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:24nCOCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s19;s15s20;s11;t22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C18H21N3O2S |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.44277 |
Area: | 511.937 |
Solvation: | -3.35565 |
Coulombic: | -40.8173 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 5 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 343.444 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.23 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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