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Chemical ID: 5527245
Chemical ID:
5527245
Name [?]:
5-(3,4-dimethylphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.6]dodec-3-ene-3-carbonitrile
SMILES [?]:
Cc1ccc(cc1C)N2C(=C(C(=O)NC23CCCCCC3)C#N)S
InChi [?]:
InChI=1/C19H23N3OS/c1-13-7-8-15(11-14(13)2)22-18(24)16(12-20)17(23)21-19(22)9-5-3-4-6-10-19/h7-8,11,24H,3-6,9-10H2,1-2H3,(H,21,23)
InChi Info:
AuxInfo=1/1/N:1,8,18,19,17,20,3,4,16,21,6,22,2,7,5,11,12,10,15,23,14,9,13,24/E:(3,4)(5,6)(9,10)/rA:24nCCCCCCCCNCCCONCCCCCCCCNS/rB:s1;s2;d3;s4;d5;d2s6;s7;s5;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s19;s15s20;s11;t22;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H23N3OS |
All Atoms: | 24 |
Heavy Atoms: | 24 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.9137 |
Area: | 516.093 |
Solvation: | -1.9886 |
Coulombic: | -34.3056 |
Bond Count [?]
All: | 26 |
Single: | 20 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 341.472 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 5.19 |
LogP (Chemaxon): | 5.37 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
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