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Chemical ID: 7494004

CC(C(=O)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1)Oc2ccc(cc2Cl)Cl

Chemical ID:

7494004

Name [?]:

phenethyl 4-[2-(2,4-dichlorophenoxy)propanoylaminothiocarbamoylamino]-4-oxo-butanoate

SMILES [?]:

CC(C(=O)NNC(=S)NC(=O)CCC(=O)OCCc1ccccc1)Oc2ccc(cc2Cl)Cl

InChi [?]:

InChI=1/C22H23Cl2N3O5S/c1-14(32-18-8-7-16(23)13-17(18)24)21(30)26-27-22(33)25-19(28)9-10-20(29)31-12-11-15-5-3-2-4-6-15/h2-8,13-14H,9-12H2,1H3,(H,26,30)(H2,25,27,28,33)

InChi Info:

AuxInfo=1/1/N:1,22,21,23,20,24,28,27,12,13,18,17,30,2,19,29,31,26,10,14,3,7,33,32,9,5,6,11,15,4,16,25,8/E:(3,4)(5,6)/rA:33cCCCONNCSNCOCCCOOCCCCCCCCOCCCCCCClCl/rB:s1;s2;d3;s3;s5;s6;d7;s7;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s31;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₃Cl₂N₃O₅S
All Atoms:	56
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	12.8019
Area:	798.15
Solvation:	-7.15185
Coulombic:	-72.7538

Bond Count [?]

All:	34
Single:	24
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	512.407
H-Bond Donors:	3
H-Bond Acceptors:	8
XLogP:	4.45
LogP (Chemaxon):	3.98

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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