ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4479469

Chemical ID:

4479469

Name [?]:

4-(1H-benzoimidazol-2-ylsulfanyl)-5-methyl-1,2-dihydropyrazol-3-one

SMILES [?]:

Cc1c(c(=O)[nH][nH]1)Sc2[nH]c3ccccc3n2

InChi [?]:

InChI=1/C11H10N4OS/c1-6-9(10(16)15-14-6)17-11-12-7-4-2-3-5-8(7)13-11/h2-5H,1H3,(H,12,13)(H2,14,15,16)

InChi Info:

AuxInfo=1/1/N:1,13,14,12,15,2,11,16,3,4,9,10,17,7,6,5,8/E:(2,3)(4,5)(7,8)(12,13)/rA:17nCCCCONNSCNCCCCCCN/rB:s1;d2;s3;d4;s4;s2s6;s3;s8;s9;s10;s11;d12;s13;d14;d11s15;d9s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₀N₄OS
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	7.9152
Area:	409.588
Solvation:	-2.3245
Coulombic:	-45.0547

Bond Count [?]

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

Chemical Properties

Molecular Weight:	246.289
H-Bond Donors:	0
H-Bond Acceptors:	1
XLogP:	1.65
LogP (Chemaxon):	2.34

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value