Chemical ID: 5500251

CCc1ccccc1N2C(=C(C(=O)NC23CCC4(CC3)OCCO4)C#N)S
Chemical ID:
5500251
Name [?]:
None
SMILES [?]:
CCc1ccccc1N2C(=C(C(=O)NC23CCC4(CC3)OCCO4)C#N)S
InChi [?]:
InChI=1/C20H23N3O3S/c1-2-14-5-3-4-6-16(14)23-18(27)15(13-21)17(24)22-19(23)7-9-20(10-8-19)25-11-12-26-20/h3-6,27H,2,7-12H2,1H3,(H,22,24)
InChi Info:
AuxInfo=1/1/N:1,2,5,6,4,7,16,20,17,19,22,23,25,3,11,8,12,10,15,18,26,14,9,13,21,24,27/E:(7,8)(9,10)(11,12)(25,26)/rA:27nCCCCCCCCNCCCONCCCCCCOCCOCNS/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s11;d12;s12;s9s14;s15;s16;s17;s18;s15s19;s18;s21;s22;s18s23;s11;t25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C20H23N3O3S
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:9.2019
Area:523.808
Solvation:-3.89331
Coulombic:-50.5406
Bond Count [?]
All:30
Single:24
Double:5
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:385.481
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:3.44
LogP (Chemaxon):4.23

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Descriptor Annotations

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