Chemical ID: 4599656

CC(=O)n1c2ccccc2c3c1sc(c3C#N)N4CCCCC4
Chemical ID:
4599656
Name [?]:
None
SMILES [?]:
CC(=O)n1c2ccccc2c3c1sc(c3C#N)N4CCCCC4
InChi [?]:
InChI=1/C18H17N3OS/c1-12(22)21-15-8-4-3-7-13(15)16-14(11-19)17(23-18(16)21)20-9-5-2-6-10-20/h3-4,7-8H,2,5-6,9-10H2,1H3
InChi Info:
AuxInfo=1/0/N:1,21,8,7,20,22,9,6,19,23,16,2,10,15,5,11,14,12,17,18,4,3,13/E:(5,6)(9,10)/rA:23nCCONCCCCCCCCSCCCNNCCCCC/rB:s1;d2;s2;s4;s5;d6;s7;d8;d5s9;s10;s4d11;s12;s13;s11d14;s15;t16;s14;s18;s19;s20;s21;s18s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H17N3OS
All Atoms:23
Heavy Atoms:23
Chiral Atoms:0
ZAP Information [?]
Total:10.0266
Area:496.126
Solvation:-2.37653
Coulombic:-25.7671
Bond Count [?]
All:26
Single:19
Double:6
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:323.413
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:2.96
LogP (Chemaxon):3.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue