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Chemical ID: 4370328
Chemical ID:
4370328
Name [?]:
[4-(2-hydroxyethyl)-2,3,5,6-tetrahydropyrazin-1-yl]-(4-nitrophenyl)-methanone
SMILES [?]:
c1cc(ccc1C(=O)N2CC[NH+](CC2)CCO)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H17N3O4/c17-10-9-14-5-7-15(8-6-14)13(18)11-1-3-12(4-2-11)16(19)20/h1-4,17H,5-10H2/p+1
InChi Info:
AuxInfo=1/1/N:1,5,2,4,11,13,10,14,15,16,6,3,7,12,9,18,17,8,19,20/E:(1,2)(3,4)(5,6)(7,8)(19,20)/CRV:16.5/rA:20nCCCCCCCONCCN+CCCCON+OO-/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;s16;s3;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H18N3O4+ |
All Atoms: | 20 |
Heavy Atoms: | 20 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.0357 |
Area: | 468.802 |
Solvation: | -40.7557 |
Coulombic: | -11.5186 |
Bond Count [?]
All: | 21 |
Single: | 16 |
Double: | 5 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 280.3 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 7 |
XLogP: | 0.27 |
LogP (Chemaxon): | 0.5 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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