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Chemical ID: 5674850
Chemical ID:
5674850
Name [?]:
None
SMILES [?]:
CCN(CC)c1ccc(cc1)NC(=O)CSc2[nH]c(=O)c3c4c(sc3n2)CCCC4
InChi [?]:
InChI=1/C22H26N4O2S2/c1-3-26(4-2)15-11-9-14(10-12-15)23-18(27)13-29-22-24-20(28)19-16-7-5-6-8-17(16)30-21(19)25-22/h9-12H,3-8,13H2,1-2H3,(H,23,27)(H,24,25,28)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,29,28,30,27,8,10,7,11,15,9,6,22,23,13,21,19,25,17,12,18,26,3,14,20,16,24/E:(1,2)(3,4)(9,10)(11,12)/rA:30nCCNCCCCCCCCNCOCSCNCOCCCSCNCCCC/rB:s1;s2;s3;s4;s3;s6;d7;s8;d9;d6s10;s9;s12;d13;s13;s15;s16;s17;s18;d19;s19;s21;d22;s23;d21s24;d17s25;s23;s27;s28;s22s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H26N4O2S2 |
All Atoms: | 30 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.4339 |
Area: | 670.346 |
Solvation: | -3.32473 |
Coulombic: | -53.8011 |
Bond Count [?]
All: | 33 |
Single: | 25 |
Double: | 8 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 442.6 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.7 |
LogP (Chemaxon): | 4.65 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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