ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4922036

Chemical ID:

4922036

Name [?]:

None

SMILES [?]:

c1ccc2c(c1)CCC(C23CCC(=O)CC3)CC=O

InChi [?]:

InChI=1/C17H20O2/c18-12-9-14-6-5-13-3-1-2-4-16(13)17(14)10-7-15(19)8-11-17/h1-4,12,14H,5-11H2

InChi Info:

AuxInfo=1/0/N:1,2,6,3,7,8,12,15,17,11,16,18,5,9,13,4,10,19,14/E:(7,8)(10,11)/rA:19cCCCCCCCCCCCCCOCCCCO/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s10;s11;s12;d13;s13;s10s15;s9;s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀O₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	1

ZAP Information [?]

Total:	6.91821
Area:	425.654
Solvation:	-3.72313
Coulombic:	-14.0287

Bond Count [?]

All:	21
Single:	16
Double:	5
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	256.34
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.89
LogP (Chemaxon):	2.95

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value