ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 6224137

Chemical ID:

6224137

Name [?]:

None

SMILES [?]:

c1ccc-2c(c1)Cc3c2nc(s3)NC(=O)C4CC4

InChi [?]:

InChI=1/C14H12N2OS/c17-13(8-5-6-8)16-14-15-12-10-4-2-1-3-9(10)7-11(12)18-14/h1-4,8H,5-7H2,(H,15,16,17)

InChi Info:

AuxInfo=1/1/N:1,2,6,3,17,18,7,16,5,4,8,9,14,11,10,13,15,12/E:(5,6)/rA:18nCCCCCCCCCNCSNCOCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s4d8;s9;d10;s8s11;s11;s13;d14;s14;s16;s16s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₁₂N₂OS
All Atoms:	18
Heavy Atoms:	18
Chiral Atoms:	0

ZAP Information [?]

Total:	8.43616
Area:	440.136
Solvation:	-2.56725
Coulombic:	-26.1611

Bond Count [?]

All:	21
Single:	15
Double:	6
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	256.324
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.68
LogP (Chemaxon):	3.04

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