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Chemical ID: 7321220
Chemical ID:
7321220
Name [?]:
None
SMILES [?]:
CCCn1c(=O)c2ccccc2n3c1nnc3SCC(=O)NC4CCC(CC4)C
InChi [?]:
InChI=1/C21H27N5O2S/c1-3-12-25-19(28)16-6-4-5-7-17(16)26-20(25)23-24-21(26)29-13-18(27)22-15-10-8-14(2)9-11-15/h4-7,14-15H,3,8-13H2,1-2H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,29,2,9,10,8,11,25,27,24,28,3,19,26,23,7,12,20,5,14,17,22,15,16,4,13,21,6,18/E:(8,9)(10,11)/rA:29nCCCNCOCCCCCCNCNNCSCCONCCCCCCC/rB:s1;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;s23s27;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H27N5O2S |
All Atoms: | 56 |
Heavy Atoms: | 29 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 13.2327 |
Area: | 637.991 |
Solvation: | -2.71709 |
Coulombic: | -52.5095 |
Bond Count [?]
All: | 32 |
Single: | 25 |
Double: | 7 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 413.538 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 5.28 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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