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Chemical ID: 6723234
Chemical ID:
6723234
Name [?]:
8-[(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonyl]-4,9-dimethyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
CC[NH+]1CCN(CC1)C(=O)c2c(c3c(=O)[nH]c(nc3s2)C)C
InChi [?]:
InChI=1/C15H20N4O2S/c1-4-18-5-7-19(8-6-18)15(21)12-9(2)11-13(20)16-10(3)17-14(11)22-12/h4-8H2,1-3H3,(H,16,17,20)/p+1
InChi Info:
AuxInfo=1/1/N:1,22,21,2,4,8,5,7,12,17,13,11,14,19,9,16,18,3,6,15,10,20/E:(5,6)(7,8)/rA:22nCCN+CCNCCCOCCCCONCNCSCC/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;d11;s12;s13;d14;s14;s16;d17;d13s18;s11s19;s17;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H21N4O2S+ |
All Atoms: | 43 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.5492 |
Area: | 495.024 |
Solvation: | -32.9248 |
Coulombic: | -11.6309 |
Bond Count [?]
All: | 24 |
Single: | 19 |
Double: | 5 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 321.419 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | -0.37 |
LogP (Chemaxon): | -0.16 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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