ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7712731

Chemical ID:

7712731

Name [?]:

None

SMILES [?]:

Cc1cccc(c1)NC(=O)N2CCN(CC2)c3ccc(cc3)Cl

InChi [?]:

InChI=1/C18H20ClN3O/c1-14-3-2-4-16(13-14)20-18(23)22-11-9-21(10-12-22)17-7-5-15(19)6-8-17/h2-8,13H,9-12H2,1H3,(H,20,23)

InChi Info:

AuxInfo=1/1/N:1,4,3,5,19,21,18,22,13,15,12,16,7,2,20,6,17,9,23,8,14,11,10/E:(5,6)(7,8)(9,10)(11,12)/rA:23nCCCCCCCNCONCCNCCCCCCCCCl/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s14;s11s15;s14;s17;d18;s19;d20;d17s21;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀ClN₃O
All Atoms:	43
Heavy Atoms:	23
Chiral Atoms:	None

ZAP Information [?]

Total:	10.7777
Area:	535.113
Solvation:	-2.60018
Coulombic:	-37.9784

Bond Count [?]

All:	25
Single:	18
Double:	7
Rotors:	4
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.93
LogP (Chemaxon):	None

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

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

Chemical Mix	Source	External ID	Descriptor	Value