Chemical ID: 5509789

COc1ccccc1N2C(=C(C(=O)NC23CCCC=C3)C#N)S
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

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