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Chemical ID: 6721124
Chemical ID:
6721124
Name [?]:
2-[2-[(4-ethyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonyl]ethyl]isoindoline-1,3-dione
SMILES [?]:
CC[NH+]1CCN(CC1)C(=O)CCN2C(=O)c3ccccc3C2=O
InChi [?]:
InChI=1/C17H21N3O3/c1-2-18-9-11-19(12-10-18)15(21)7-8-20-16(22)13-5-3-4-6-14(13)17(20)23/h3-6H,2,7-12H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,18,19,17,20,11,12,4,8,5,7,16,21,9,14,22,3,6,13,10,15,23/E:(3,4)(5,6)(9,10)(11,12)(13,14)(16,17)(22,23)/rA:23nCCN+CCNCCCOCCNCOCCCCCCCO/rB:s1;s2;s3;s4;s5;s6;s3s7;s6;d9;s9;s11;s12;s13;d14;s14;s16;d17;s18;d19;d16s20;s13s21;d22;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H22N3O3+ |
All Atoms: | 45 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.3395 |
Area: | 524.087 |
Solvation: | -33.4416 |
Coulombic: | -11.5702 |
Bond Count [?]
All: | 25 |
Single: | 19 |
Double: | 6 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 316.375 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 6 |
XLogP: | 0.67 |
LogP (Chemaxon): | 0.12 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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