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Chemical ID: 7219747

Chemical ID:

7219747

Name [?]:

2-(4-bromopyrazol-1-yl)-N-(tetrahydrofuran-2-ylmethyl)butanamide

SMILES [?]:

CCC(C(=O)NCC1CCCO1)n2cc(cn2)Br

InChi [?]:

InChI=1/C12H18BrN3O2/c1-2-11(16-8-9(13)6-15-16)12(17)14-7-10-4-3-5-18-10/h6,8,10-11H,2-5,7H2,1H3,(H,14,17)

InChi Info:

AuxInfo=1/1/N:1,2,10,9,11,16,7,14,15,8,3,4,18,6,17,13,5,12/rA:18cCCCCONCCCCCONCCCNBr/rB:s1;s2;s3;d4;s4;s6;s7;s8;s9;s10;s8s11;s3;s13;d14;s15;s13d16;s15;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₈BrN₃O₂
All Atoms:	36
Heavy Atoms:	18
Chiral Atoms:	2

ZAP Information [?]

Total:	8.08145
Area:	467.549
Solvation:	-3.60728
Coulombic:	-33.4656

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	6
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	316.194
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	1.72
LogP (Chemaxon):	1.27

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