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Chemical ID: 4491422
Chemical ID:
4491422
Name [?]:
5-(4-fluorophenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undec-3-ene-3-carbonitrile
SMILES [?]:
c1cc(ccc1N2C(=C(C(=O)NC23CCCCC3)C#N)S)F
InChi [?]:
InChI=1/C16H16FN3OS/c17-11-4-6-12(7-5-11)20-15(22)13(10-18)14(21)19-16(20)8-2-1-3-9-16/h4-7,22H,1-3,8-9H2,(H,19,21)
InChi Info:
AuxInfo=1/1/N:16,15,17,2,4,1,5,14,18,19,3,6,9,10,8,13,22,20,12,7,11,21/E:(2,3)(4,5)(6,7)(8,9)/rA:22nCCCCCCNCCCONCCCCCCCNSF/rB:s1;d2;s3;d4;d1s5;s6;s7;d8;s9;d10;s10;s7s12;s13;s14;s15;s16;s13s17;s9;t19;s8;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H16FN3OS |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.34466 |
Area: | 452.247 |
Solvation: | -2.96153 |
Coulombic: | -37.1158 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 5 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 317.382 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 3.91 |
LogP (Chemaxon): | 4.18 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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