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Chemical ID: 6699617
Chemical ID:
6699617
Name [?]:
methyl 4-[2-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)acetyl]aminobenzoate
SMILES [?]:
C[NH+]1CC[NH+](CC1)CC(=O)Nc2ccc(cc2)C(=O)OC
InChi [?]:
InChI=1/C15H21N3O3/c1-17-7-9-18(10-8-17)11-14(19)16-13-5-3-12(4-6-13)15(20)21-2/h3-6H,7-11H2,1-2H3,(H,16,19)/p+2
InChi Info:
AuxInfo=1/1/N:1,21,14,16,13,17,3,7,4,6,8,15,12,9,18,11,2,5,10,19,20/E:(3,4)(5,6)(7,8)(9,10)/rA:21nCN+CCN+CCCCONCCCCCCCOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s9;s11;s12;d13;s14;d15;d12s16;s15;d18;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C15H23N3O3+2 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -95.8177 |
Area: | 502.527 |
Solvation: | -108.381 |
Coulombic: | 76.0922 |
Bond Count [?]
All: | 22 |
Single: | 17 |
Double: | 5 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 293.362 |
H-Bond Donors: | 3 |
H-Bond Acceptors: | 6 |
XLogP: | 0.38 |
LogP (Chemaxon): | 0.59 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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