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Chemical ID: 4692983

Chemical ID:

4692983

Name [?]:

2-[(2,6-dichlorophenyl)methyl]-2-azabicyclo[5.4.0]undeca-8,10,12-trien-3-one

SMILES [?]:

c1ccc2c(c1)CCCC(=O)N2Cc3c(cccc3Cl)Cl

InChi [?]:

InChI=1/C17H15Cl2NO/c18-14-7-4-8-15(19)13(14)11-20-16-9-2-1-5-12(16)6-3-10-17(20)21/h1-2,4-5,7-9H,3,6,10-11H2

InChi Info:

AuxInfo=1/0/N:1,2,8,17,6,7,16,18,3,9,13,5,14,15,19,4,10,21,20,12,11/E:(7,8)(14,15)(18,19)/rA:21nCCCCCCCCCCONCCCCCCCClCl/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s9;d10;s4s10;s12;s13;s14;d15;s16;d17;d14s18;s19;s15;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₁₅Cl₂NO
All Atoms:	21
Heavy Atoms:	21
Chiral Atoms:	0

ZAP Information [?]

Total:	9.13509
Area:	440.963
Solvation:	-1.88898
Coulombic:	-18.164

Bond Count [?]

All:	23
Single:	16
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	320.213
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	4.41
LogP (Chemaxon):	4.55

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value