ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5715090

Chemical ID:

5715090

Name [?]:

(4-ethoxy-3-nitro-phenyl)methyl-bis(2-hydroxyethyl)ammonium

SMILES [?]:

CCOc1ccc(cc1N(=O)=O)C[NH+](CCO)CCO

InChi [?]:

InChI=1/C13H20N2O5/c1-2-20-13-4-3-11(9-12(13)15(18)19)10-14(5-7-16)6-8-17/h3-4,9,16-17H,2,5-8,10H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,6,5,15,18,16,19,8,13,7,9,4,14,10,17,20,11,12,3/E:(5,6)(7,8)(16,17)(18,19)/CRV:15.5/rA:20nCCOCCCCCCNOOCN+CCOCCO/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;d10;d10;s7;s13;s14;s15;s16;s14;s18;s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁N₂O₅₊
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	-32.0821
Area:	487.23
Solvation:	-44.2629
Coulombic:	-14.4625

Bond Count [?]

All:	20
Single:	15
Double:	5
Rotors:	9
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	285.316
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	0.59
LogP (Chemaxon):	1.09

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value