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Chemical ID: 5516416
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
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Experimental Annotations
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Descriptor Annotations
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