ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4531365

Chemical ID:

4531365

Name [?]:

None

SMILES [?]:

Cc1ccc(cc1)N2C(=O)C3C4CCC(C4)C3C2=O

InChi [?]:

InChI=1/C16H17NO2/c1-9-2-6-12(7-3-9)17-15(18)13-10-4-5-11(8-10)14(13)16(17)19/h2-3,6-7,10-11,13-14H,4-5,8H2,1H3

InChi Info:

AuxInfo=1/0/N:1,3,7,13,14,4,6,16,2,12,15,5,11,17,9,18,8,10,19/E:(2,3)(4,5)(6,7)(10,11)(13,14)(15,16)(18,19)/rA:19cCCCCCCCNCOCCCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;s8;d9;s9;s11;s12;s13;s14;s12s15;s11s15;s8s17;d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₆H₁₇NO₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	4

ZAP Information [?]

Total:	7.61303
Area:	409.896
Solvation:	-2.63437
Coulombic:	-24.5213

Bond Count [?]

All:	22
Single:	17
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	255.312
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	2.67
LogP (Chemaxon):	2.49

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value