ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6665274

Chemical ID:

6665274

Name [?]:

1-butyl-3-(4-chlorophenyl)-1-ethyl-urea

SMILES [?]:

CCCCN(CC)C(=O)Nc1ccc(cc1)Cl

InChi [?]:

InChI=1/C13H19ClN2O/c1-3-5-10-16(4-2)13(17)15-12-8-6-11(14)7-9-12/h6-9H,3-5,10H2,1-2H3,(H,15,17)

InChi Info:

AuxInfo=1/1/N:1,7,2,6,3,13,15,12,16,4,14,11,8,17,10,5,9/E:(6,7)(8,9)/rA:17nCCCCNCCCONCCCCCCCl/rB:s1;s2;s3;s4;s5;s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₉ClN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1355
Area:	469.087
Solvation:	-1.59169
Coulombic:	-31.9947

Bond Count [?]

All:	17
Single:	13
Double:	4
Rotors:	7
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	254.756
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.45
LogP (Chemaxon):	3.66

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