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Chemical ID: 4702339

Chemical ID:

4702339

Name [?]:

methyl 2-[7-(4-chlorobenzoyl)-10-oxa-7-azabicyclo[4.4.0]deca-2,4,11-trien-8-yl]acetate

SMILES [?]:

COC(=O)CC1COc2ccccc2N1C(=O)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H16ClNO4/c1-23-17(21)10-14-11-24-16-5-3-2-4-15(16)20(14)18(22)12-6-8-13(19)9-7-12/h2-9,14H,10-11H2,1H3

InChi Info:

AuxInfo=1/0/N:1,12,11,13,10,19,23,20,22,5,7,18,21,6,14,9,3,16,24,15,4,17,2,8/E:(6,7)(8,9)/rA:24cCOCOCCCOCCCCCCNCOCCCCCCCl/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;d10;s11;d12;d9s13;s6s14;s15;d16;s16;s18;d19;s20;d21;d18s22;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆ClNO₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	1

ZAP Information [?]

Total:	8.37539
Area:	507.24
Solvation:	-4.30561
Coulombic:	-43.6785

Bond Count [?]

All:	26
Single:	18
Double:	8
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	345.777
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.36
LogP (Chemaxon):	2.79

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