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Chemical ID: 7290735
Chemical ID:
7290735
Name [?]:
2-[(3-isopropyl-8-methyl-7,9-dioxo-10-propyl-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)SCC(=O)Nc3ccccc3)c(=O)n(c1=O)C
InChi [?]:
InChI=1/C21H25N5O3S/c1-5-11-26-18-16(20(28)25(4)21(26)29)19(24-17(23-18)13(2)3)30-12-15(27)22-14-9-7-6-8-10-14/h6-10,13H,5,11-12H2,1-4H3,(H,22,27)
InChi Info:
AuxInfo=1/1/N:1,12,13,30,2,22,21,23,20,24,3,15,11,19,16,6,9,5,7,25,28,18,10,8,27,4,17,26,29,14/E:(2,3)(7,8)(9,10)/rA:30nCCCNCCCNCNCCCSCCONCCCCCCCONCOC/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s9;s11;s11;s7;s14;s15;d16;s16;s18;s19;d20;s21;d22;d19s23;s6;d25;s25;s4s27;d28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H25N5O3S |
All Atoms: | 55 |
Heavy Atoms: | 30 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 12.4925 |
Area: | 652.753 |
Solvation: | -3.82628 |
Coulombic: | -66.5977 |
Bond Count [?]
All: | 32 |
Single: | 23 |
Double: | 9 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 427.521 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 2.15 |
LogP (Chemaxon): | 4.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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