ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6675249

Chemical ID:

6675249

Name [?]:

N-[(3,4-dichlorophenyl)carbamoyl]butanamide

SMILES [?]:

CCCC(=O)NC(=O)Nc1ccc(c(c1)Cl)Cl

InChi [?]:

InChI=1/C11H12Cl2N2O2/c1-2-3-10(16)15-11(17)14-7-4-5-8(12)9(13)6-7/h4-6H,2-3H2,1H3,(H2,14,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,3,11,12,15,10,13,14,4,7,17,16,9,6,5,8/rA:17nCCCCONCONCCCCCCClCl/rB:s1;s2;s3;d4;s4;s6;d7;s7;s9;s10;d11;s12;d13;d10s14;s14;s13;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂Cl₂N₂O₂
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.85459
Area:	460.762
Solvation:	-3.66446
Coulombic:	-41.229

Bond Count [?]

All:	17
Single:	12
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	275.131
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	3.86
LogP (Chemaxon):	3.16

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