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Chemical ID: 6708698
Chemical ID:
6708698
Name [?]:
2-[2-[(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonyl]ethyl]isoindoline-1,3-dione
SMILES [?]:
C[NH+]1CCN(CC1)C(=O)CCN2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C16H19N3O3/c1-17-8-10-18(11-9-17)14(20)6-7-19-15(21)12-4-2-3-5-13(12)16(19)22/h2-5H,6-11H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,17,18,16,19,10,11,3,7,4,6,15,20,8,13,21,2,5,12,9,14,22/E:(2,3)(4,5)(8,9)(10,11)(12,13)(15,16)(21,22)/rA:22nCN+CCNCCCOCCNCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s2s6;s5;d8;s8;s10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s12s20;d21;/rC:;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C16H20N3O3+ |
All Atoms: | 22 |
Heavy Atoms: | 22 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -21.8188 |
Area: | 504.199 |
Solvation: | -34.4238 |
Coulombic: | -10.9295 |
Bond Count [?]
All: | 24 |
Single: | 18 |
Double: | 6 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 302.348 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.25 |
LogP (Chemaxon): | -0.22 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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