ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4168400

Chemical ID:

4168400

Name [?]:

None

SMILES [?]:

Cc1ccc2c(c1)c3c4n2CCN(C4CCC3)C(=O)C

InChi [?]:

InChI=1/C17H20N2O/c1-11-6-7-15-14(10-11)13-4-3-5-16-17(13)19(15)9-8-18(16)12(2)20/h6-7,10,16H,3-5,8-9H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,20,16,17,15,3,4,12,11,7,2,18,8,6,5,14,9,13,10,19/rA:20cCCCCCCCCCNCCNCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s6;d8;s5s9;s10;s11;s12;s9s13;s14;s15;s8s16;s13;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₇H₂₀N₂O
All Atoms:	20
Heavy Atoms:	20
Chiral Atoms:	1

ZAP Information [?]

Total:	8.28341
Area:	430.688
Solvation:	-2.4838
Coulombic:	-21.215

Bond Count [?]

All:	23
Single:	18
Double:	5
Rotors:	1
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	268.354
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	2.84
LogP (Chemaxon):	2.78

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