ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6422227

Chemical ID:

6422227

Name [?]:

5-chloro-2-[2-(dimethylaminomethyl)phenyl]sulfanyl-aniline

SMILES [?]:

CN(C)Cc1ccccc1Sc2ccc(cc2N)Cl

InChi [?]:

InChI=1/C15H17ClN2S/c1-18(2)10-11-5-3-4-6-14(11)19-15-8-7-12(16)9-13(15)17/h3-9H,10,17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,3,7,8,6,9,14,13,16,4,5,15,17,10,12,19,18,2,11/E:(1,2)/rA:19nCNCCCCCCCCSCCCCCCNCl/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s10;s11;s12;d13;s14;d15;d12s16;s17;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₅H₁₇ClN₂S
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	10.1987
Area:	474.299
Solvation:	-1.65877
Coulombic:	-24.674

Bond Count [?]

All:	20
Single:	14
Double:	6
Rotors:	4
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	292.828
H-Bond Donors:	2
H-Bond Acceptors:	2
XLogP:	3.77
LogP (Chemaxon):	4.18

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value