ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6424481

Chemical ID:

6424481

Name [?]:

N-(4-chlorophenyl)-N-methyl-3-pyrrol-1-yl-thiophen-2-amine

SMILES [?]:

CN(c1ccc(cc1)Cl)c2c(ccs2)n3cccc3

InChi [?]:

InChI=1/C15H13ClN2S/c1-17(13-6-4-12(16)5-7-13)15-14(8-11-19-15)18-9-2-3-10-18/h2-11H,1H3

InChi Info:

AuxInfo=1/0/N:1,17,18,5,7,4,8,12,16,19,13,6,3,11,10,9,2,15,14/E:(2,3)(4,5)(6,7)(9,10)/rA:19nCNCCCCCCClCCCCSNCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s2;d10;s11;d12;s10s13;s11;s15;d16;s17;s15d18;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₃ClN₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.99922
Area:	464.029
Solvation:	-1.60151
Coulombic:	-13.8775

Bond Count [?]

All:	21
Single:	14
Double:	7
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	288.796
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	4.84
LogP (Chemaxon):	4.32

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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