Chemical ID: 5516416

C=CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NCCCc4ccccc4
Chemical ID:
5516416
Name [?]:
None
SMILES [?]:
C=CCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NCCCc4ccccc4
InChi [?]:
InChI=1/C23H23N5O2S/c1-2-15-27-21(30)18-12-6-7-13-19(18)28-22(27)25-26-23(28)31-16-20(29)24-14-8-11-17-9-4-3-5-10-17/h2-7,9-10,12-13H,1,8,11,14-16H2,(H,24,29)
InChi Info:
AuxInfo=1/1/N:1,2,29,28,30,9,10,24,27,31,25,8,11,23,3,19,26,7,12,20,5,14,17,22,15,16,4,13,21,6,18/E:(4,5)(9,10)/rA:31nCCCNCOCCCCCCNCNNCSCCONCCCCCCCCC/rB:d1;s2;s3;s4;d5;s5;s7;d8;s9;d10;d7s11;s12;s4s13;d14;s15;s13d16;s17;s18;s19;d20;s20;s22;s23;s24;s25;s26;d27;s28;d29;d26s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H23N5O2S
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:13.8054
Area:681.577
Solvation:-3.23406
Coulombic:-54.4759
Bond Count [?]
All:34
Single:23
Double:11
Rotors:10
Chiral:0
Rigid Segments:7
Chemical Properties
Molecular Weight:433.527
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:5.0
LogP (Chemaxon):3.49

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