ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7723574

Chemical ID:

7723574

Name [?]:

None

SMILES [?]:

CCCC(=O)N=c1n(c2c(cc(cc2s1)Cl)C)C

InChi [?]:

InChI=1/C13H15ClN2OS/c1-4-5-11(17)15-13-16(3)12-8(2)6-9(14)7-10(12)18-13/h6-7H,4-5H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,17,18,2,3,11,13,10,12,14,4,9,7,16,6,8,5,15/rA:18nCCCCONCNCCCCCCSClCC/rB:s1;s2;s3;d4;s4;w6;s7;s8;s9;d10;s11;d12;d9s13;s7s14;s12;s10;s8;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₅ClN₂OS
All Atoms:	33
Heavy Atoms:	18
Chiral Atoms:	None

ZAP Information [?]

Total:	9.87068
Area:	464.738
Solvation:	-1.74778
Coulombic:	-23.1802

Bond Count [?]

All:	19
Single:	14
Double:	5
Rotors:	3
Chiral:	None
Rigid Segments:	None

Chemical Properties

Molecular Weight:	None
H-Bond Donors:	None
H-Bond Acceptors:	None
XLogP:	3.8
LogP (Chemaxon):	None

Name Annotations

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

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