ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7493913

COc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

Chemical ID:

7493913

Name [?]:

phenethyl 4-[[2-(4-methoxyphenoxy)acetyl]aminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

COc1ccc(cc1)OCC(=O)NNC(=S)NC(=O)CCC(=O)OCCc2ccccc2

InChi [?]:

InChI=1/C22H25N3O6S/c1-29-17-7-9-18(10-8-17)31-15-20(27)24-25-22(32)23-19(26)11-12-21(28)30-14-13-16-5-3-2-4-6-16/h2-10H,11-15H2,1H3,(H,24,27)(H2,23,25,26,32)

InChi Info:

AuxInfo=1/1/N:1,30,29,31,28,32,4,8,5,7,20,21,26,25,10,27,3,6,18,11,22,15,17,13,14,19,12,23,2,24,9,16/E:(3,4)(5,6)(7,8)(9,10)/rA:32nCOCCCCCCOCCONNCSNCOCCCOOCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;s14;d15;s15;s17;d18;s18;s20;s21;d22;s22;s24;s25;s26;s27;d28;s29;d30;d27s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₅N₃O₆S
All Atoms:	57
Heavy Atoms:	32
Chiral Atoms:	0

ZAP Information [?]

Total:	10.551
Area:	757.762
Solvation:	-8.39304
Coulombic:	-78.2747

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	16
Chiral:	0
Rigid Segments:	11

Chemical Properties

Molecular Weight:	459.517
H-Bond Donors:	3
H-Bond Acceptors:	9
XLogP:	2.59
LogP (Chemaxon):	2.15

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