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Chemical ID: 4767983

Chemical ID:

4767983

Name [?]:

(9-chloro-2,6-dioxabicyclo[5.4.0]undeca-7,9,11-trien-10-yl)-phenyl-methanone

SMILES [?]:

c1ccc(cc1)C(=O)c2cc3c(cc2Cl)OCCCO3

InChi [?]:

InChI=1/C16H13ClO3/c17-13-10-15-14(19-7-4-8-20-15)9-12(13)16(18)11-5-2-1-3-6-11/h1-3,5-6,9-10H,4,7-8H2

InChi Info:

AuxInfo=1/0/N:1,2,6,18,3,5,19,17,10,13,4,9,14,11,12,7,15,8,20,16/E:(2,3)(5,6)/rA:20nCCCCCCCOCCCCCCClOCCCO/rB:s1;d2;s3;d4;d1s5;s4;d7;s7;s9;d10;s11;d12;d9s13;s14;s12;s16;s17;s18;s11s19;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₃ClO₃
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	0

ZAP Information [?]

Total:	7.03759
Area:	453.795
Solvation:	-4.30729
Coulombic:	-24.6152

Bond Count [?]

All:	22
Single:	15
Double:	7
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	288.725
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	4.18
LogP (Chemaxon):	3.15

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