ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7243961

Chemical ID:

7243961

Name [?]:

N-[4-(2-chloropropanoyl)phenyl]butanamide

SMILES [?]:

CCCC(=O)Nc1ccc(cc1)C(=O)C(C)Cl

InChi [?]:

InChI=1/C13H16ClNO2/c1-3-4-12(16)15-11-7-5-10(6-8-11)13(17)9(2)14/h5-9H,3-4H2,1-2H3,(H,15,16)

InChi Info:

AuxInfo=1/1/N:1,16,2,3,9,11,8,12,15,10,7,4,13,17,6,5,14/E:(5,6)(7,8)/rA:17cCCCCONCCCCCCCOCCCl/rB:s1;s2;s3;d4;s4;s6;s7;d8;s9;d10;d7s11;s10;d13;s13;s15;s15;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₆ClNO₂
All Atoms:	33
Heavy Atoms:	17
Chiral Atoms:	1

ZAP Information [?]

Total:	8.21125
Area:	456.376
Solvation:	-3.19816
Coulombic:	-28.4725

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	253.724
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	2.47
LogP (Chemaxon):	2.83

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