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Chemical ID: 7461068

Chemical ID:

7461068

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+CCCCONOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;s10;s11;s12;s9s13;s12;s15;s16;s3;d18;d18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₈N₃O₄₊
All Atoms:	38
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:	15
Double:	6
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	280.3
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	0.4
LogP (Chemaxon):	0.5

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value