ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7976163

Chemical ID:

7976163

Name [?]:

4-[2-[3-(o-tolylmethoxy)phenyl]ethylamino]-4-oxo-butanoic acid

SMILES [?]:

Cc1ccccc1COc2cccc(c2)CCNC(=O)CCC(=O)O

InChi [?]:

InChI=1/C20H23NO4/c1-15-5-2-3-7-17(15)14-25-18-8-4-6-16(13-18)11-12-21-19(22)9-10-20(23)24/h2-8,13H,9-12,14H2,1H3,(H,21,22)(H,23,24)

InChi Info:

AuxInfo=1/1/N:1,4,5,12,3,13,6,11,21,22,16,17,15,8,2,14,7,10,19,23,18,20,24,25,9/E:(23,24)/rA:25nCCCCCCCCOCCCCCCCCNCOCCCOO/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s17;s18;d19;s19;s21;s22;d23;s23;/rC:-.0184,1.5028,.0103;.0021,-.0041,.002;.0057,-.6888,-1.1991;.0245,-2.0707,-1.2067;.04,-2.7685,-.0132;.0373,-2.084,1.1875;.0229,-.7015,1.1951;.0199,.0448,2.5043;.0337,-.8896,3.5854;.0303,-.1623,4.7333;.0098,1.224,4.6776;.006,1.9609,5.8458;.0225,1.3183,7.0702;.0434,-.0628,7.1284;.0416,-.8046,5.9627;.0619,-.7598,8.4644;-1.3741,-1.0172,8.9253;-1.3562,-1.6948,10.224;-2.5149,-2.0238,10.8285;-3.5726,-1.759,10.2973;-2.4964,-2.7209,12.1645;-3.9325,-2.9783,12.6254;-3.914,-3.6753,13.9613;-2.8603,-3.9392,14.4905;-5.0681,-4.003,14.5634;

Chemical Details

Atom Count

Formula:	C₂₀H₂₃NO₄
All Atoms:	48
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	10.648
Area:	601.743
Solvation:	-4.39557
Coulombic:	-54.97

Bond Count [?]

All:	49
Single:	41
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	341.401
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.01
LogP (Chemaxon):	3.03

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