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Chemical ID: 7469710

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2ccccc2Cl

Chemical ID:

7469710

Name [?]:

3-phenylpropyl 5-[(2-chlorobenzoyl)aminothiocarbamoylamino]-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NC(=S)NNC(=O)c2ccccc2Cl

InChi [?]:

InChI=1/C22H24ClN3O4S/c23-18-12-5-4-11-17(18)21(29)25-26-22(31)24-19(27)13-6-14-20(28)30-15-7-10-16-8-2-1-3-9-16/h1-5,8-9,11-12H,6-7,10,13-15H2,(H,25,29)(H2,24,26,27,31)

InChi Info:

AuxInfo=1/1/N:1,2,6,27,28,14,8,3,5,7,26,29,15,13,9,4,25,30,16,11,23,19,31,18,22,21,17,12,24,10,20/E:(2,3)(8,9)/rA:31nCCCCCCCCCOCOCCCCONCSNNCOCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;d19;s19;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₂₄ClN₃O₄S
All Atoms:	55
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.762
Area:	748.075
Solvation:	-5.93991
Coulombic:	-66.2373

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	15
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	461.962
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	4.33
LogP (Chemaxon):	3.94

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