Chemical ID: 5743115

C[NH+]1CCN(CC1)c2ccc(cc2N(=O)=O)C(=O)OC
Chemical ID:
5743115
Name [?]:
methyl 4-(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)-3-nitro-benzoate
SMILES [?]:
C[NH+]1CCN(CC1)c2ccc(cc2N(=O)=O)C(=O)OC
InChi [?]:
InChI=1/C13H17N3O4/c1-14-5-7-15(8-6-14)11-4-3-10(13(17)20-2)9-12(11)16(18)19/h3-4,9H,5-8H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,20,10,9,3,7,4,6,12,11,8,13,17,2,5,14,18,15,16,19/E:(5,6)(7,8)(18,19)/CRV:16.5/rA:20nCN+CCNCCCCCCCCNOOCOOC/rB:s1;s2;s3;s4;s5;s2s6;s5;s8;d9;s10;d11;d8s12;s13;d14;d14;s11;d17;s17;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18N3O4+
All Atoms:20
Heavy Atoms:20
Chiral Atoms:0
ZAP Information [?]
Total:-26.6203
Area:462.308
Solvation:-38.178
Coulombic:-6.69252
Bond Count [?]
All:21
Single:15
Double:6
Rotors:4
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:280.3
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:1.7
LogP (Chemaxon):1.61

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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