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Chemical ID: 7290736
Chemical ID:
7290736
Name [?]:
2-[(8-methyl-7,9-dioxo-10-propyl-3-tert-butyl-2,4,8,10-tetrazabicyclo[4.4.0]deca-1,3,5-trien-5-yl)sulfanyl]-N-phenyl-acetamide
SMILES [?]:
CCCn1c2c(c(nc(n2)C(C)(C)C)SCC(=O)Nc3ccccc3)c(=O)n(c1=O)C
InChi [?]:
InChI=1/C22H27N5O3S/c1-6-12-27-17-16(19(29)26(5)21(27)30)18(25-20(24-17)22(2,3)4)31-13-15(28)23-14-10-8-7-9-11-14/h7-11H,6,12-13H2,1-5H3,(H,23,28)
InChi Info:
AuxInfo=1/1/N:1,12,13,14,31,2,23,22,24,21,25,3,16,20,17,6,5,7,26,9,29,11,19,10,8,28,4,18,27,30,15/E:(2,3,4)(8,9)(10,11)/rA:31nCCCNCCCNCNCCCCSCCONCCCCCCCONCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s11;s11;s7;s15;s16;d17;s17;s19;s20;d21;s22;d23;d20s24;s6;d26;s26;s4s28;d29;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C22H27N5O3S |
All Atoms: | 58 |
Heavy Atoms: | 31 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.7024 |
Area: | 660.461 |
Solvation: | -3.80908 |
Coulombic: | -67.0488 |
Bond Count [?]
All: | 33 |
Single: | 24 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 441.548 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.35 |
LogP (Chemaxon): | 5.64 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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