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Chemical ID: 6562106

Chemical ID:

6562106

Name [?]:

(4-sec-butylphenyl)carbamoylmethyl cyclopentanecarboxylate

SMILES [?]:

CCC(C)c1ccc(cc1)NC(=O)COC(=O)C2CCCC2

InChi [?]:

InChI=1/C18H25NO3/c1-3-13(2)14-8-10-16(11-9-14)19-17(20)12-22-18(21)15-6-4-5-7-15/h8-11,13,15H,3-7,12H2,1-2H3,(H,19,20)

InChi Info:

AuxInfo=1/1/N:1,4,2,20,21,19,22,6,10,7,9,14,3,5,18,8,12,16,11,13,17,15/E:(4,5)(6,7)(8,9)(10,11)/rA:22cCCCCCCCCCCNCOCOCOCCCCC/rB:s1;s2;s3;s3;s5;d6;s7;d8;d5s9;s8;s11;d12;s12;s14;s15;d16;s16;s18;s19;s20;s18s21;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₅NO₃
All Atoms:	22
Heavy Atoms:	22
Chiral Atoms:	1

ZAP Information [?]

Total:	10.393
Area:	542.155
Solvation:	-3.16085
Coulombic:	-40.6608

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	303.396
H-Bond Donors:	1
H-Bond Acceptors:	4
XLogP:	4.3
LogP (Chemaxon):	4.02

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value