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Chemical ID: 5509789
Chemical ID:
5509789
Name [?]:
5-(2-methoxyphenyl)-2-oxo-4-sulfanyl-1,5-diazaspiro[5.5]undeca-3,7-diene-3-carbonitrile
SMILES [?]:
COc1ccccc1N2C(=C(C(=O)NC23CCCC=C3)C#N)S
InChi [?]:
InChI=1/C17H17N3O2S/c1-22-14-8-4-3-7-13(14)20-16(23)12(11-18)15(21)19-17(20)9-5-2-6-10-17/h3-5,7-9,23H,2,6,10H2,1H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,18,6,5,19,17,7,4,20,16,21,11,8,3,12,10,15,22,14,9,13,2,23/rA:23cCOCCCCCCNCCCONCCCCCCCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s15d19;s11;t21;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O2S |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 8.67309 |
Area: | 480.231 |
Solvation: | -3.33268 |
Coulombic: | -42.0824 |
Bond Count [?]
All: | 25 |
Single: | 18 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 327.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 3.1 |
LogP (Chemaxon): | 3.87 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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