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Chemical ID: 6986606

Chemical ID:

6986606

Name [?]:

(4-sec-butylphenyl) 4-chlorobenzoate

SMILES [?]:

CCC(C)c1ccc(cc1)OC(=O)c2ccc(cc2)Cl

InChi [?]:

InChI=1/C17H17ClO2/c1-3-12(2)13-6-10-16(11-7-13)20-17(19)14-4-8-15(18)9-5-14/h4-12H,3H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,4,2,15,19,6,10,16,18,7,9,3,5,14,17,8,12,20,13,11/E:(4,5)(6,7)(8,9)(10,11)/rA:20cCCCCCCCCCCOCOCCCCCCCl/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;d15;s16;d17;d14s18;s17;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₇ClO₂
All Atoms:	37
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	11.1994
Area:	504.854
Solvation:	-1.42195
Coulombic:	-23.5105

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	288.768
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	6.12
LogP (Chemaxon):	5.38

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value