ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 7157209

Chemical ID:

7157209

Name [?]:

3-(4-bromopyrazol-1-yl)-N-(2-thienylmethyl)propanamide

SMILES [?]:

c1cc(sc1)CNC(=O)CCn2cc(cn2)Br

InChi [?]:

InChI=1/C11H12BrN3OS/c12-9-6-14-15(8-9)4-3-11(16)13-7-10-2-1-5-17-10/h1-2,5-6,8H,3-4,7H2,(H,13,16)

InChi Info:

AuxInfo=1/1/N:1,2,10,11,5,15,6,13,14,3,8,17,7,16,12,9,4/rA:17nCCCSCCNCOCCNCCCNBr/rB:s1;d2;s3;d1s4;s3;s6;s7;d8;s8;s10;s11;s12;d13;s14;s12d15;s14;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₁H₁₂BrN₃OS
All Atoms:	29
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.18461
Area:	473.045
Solvation:	-2.64152
Coulombic:	-24.8004

Bond Count [?]

All:	18
Single:	13
Double:	5
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	314.203
H-Bond Donors:	1
H-Bond Acceptors:	2
XLogP:	1.41
LogP (Chemaxon):	1.41

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