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Chemical ID: 7470162

c1ccc(cc1)CCCOC(=O)CCCC(=O)NNC(=O)c2c(c3ccccc3s2)Cl

Chemical ID:

7470162

Name [?]:

3-phenylpropyl 5-[N'-(3-chlorobenzothiophen-2-yl)carbonylhydrazino]-5-oxo-pentanoate

SMILES [?]:

c1ccc(cc1)CCCOC(=O)CCCC(=O)NNC(=O)c2c(c3ccccc3s2)Cl

InChi [?]:

InChI=1/C23H23ClN2O4S/c24-21-17-11-4-5-12-18(17)31-22(21)23(29)26-25-19(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,25,27)(H,26,29)

InChi Info:

AuxInfo=1/1/N:1,2,6,26,27,14,8,3,5,7,25,28,15,13,9,4,24,29,16,11,23,22,20,31,18,19,17,12,21,10,30/E:(2,3)(8,9)/rA:31nCCCCCCCCCOCOCCCCONNCOCCCCCCCCSCl/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s11;s13;s14;s15;d16;s16;s18;s19;d20;s20;d22;s23;s24;d25;s26;d27;d24s28;s22s29;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₃ClN₂O₄S
All Atoms:	54
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	13.7462
Area:	735.831
Solvation:	-4.64955
Coulombic:	-56.3246

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	458.958
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	4.48
LogP (Chemaxon):	4.27

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