ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4704965

Chemical ID:

4704965

Name [?]:

1-pyrimidin-2-ylsulfanylindan-2-ol

SMILES [?]:

c1ccc2c(c1)CC(C2Sc3ncccn3)O

InChi [?]:

InChI=1/C13H12N2OS/c16-11-8-9-4-1-2-5-10(9)12(11)17-13-14-6-3-7-15-13/h1-7,11-12,16H,8H2

InChi Info:

AuxInfo=1/0/N:1,2,14,6,3,13,15,7,5,4,8,9,11,12,16,17,10/E:(6,7)(14,15)/rA:17cCCCCCCCCCSCNCCCNO/rB:s1;d2;s3;d4;d1s5;s5;s7;s4s8;s9;s10;s11;d12;s13;d14;d11s15;s8;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₁₂N₂OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	2

ZAP Information [?]

Total:	7.39788
Area:	401.795
Solvation:	-2.64701
Coulombic:	-29.17

Bond Count [?]

All:	19
Single:	13
Double:	6
Rotors:	2
Chiral:	0
Rigid Segments:	2

Chemical Properties

Molecular Weight:	244.313
H-Bond Donors:	1
H-Bond Acceptors:	1
XLogP:	1.05
LogP (Chemaxon):	2.42

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