ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6127963

Chemical ID:

6127963

Name [?]:

2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl-phenyl-methanamine

SMILES [?]:

c1ccc(cc1)C(c2ccc3c(c2)OCCO3)N

InChi [?]:

InChI=1/C15H15NO2/c16-15(11-4-2-1-3-5-11)12-6-7-13-14(10-12)18-9-8-17-13/h1-7,10,15H,8-9,16H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,5,9,10,16,15,13,4,8,11,12,7,18,17,14/E:(2,3)(4,5)/rA:18cCCCCCCCCCCCCCOCCON/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s10;d11;d8s12;s12;s14;s15;s11s16;s7;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₅NO₂
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	1

ZAP Information [?]

Total:	7.46744
Area:	417.29
Solvation:	-2.96481
Coulombic:	-30.8438

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	241.285
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.34
LogP (Chemaxon):	2.33

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