Chemical ID: 7211023

Cc1c(cn(n1)C(C)C(=O)N2CCCCC2C)Br
Chemical ID:
7211023
Name [?]:
2-(4-bromo-3-methyl-pyrazol-1-yl)-1-(2-methyl-1-piperidyl)-propan-1-one
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)N2CCCCC2C)Br
InChi [?]:
InChI=1/C13H20BrN3O/c1-9-6-4-5-7-16(9)13(18)11(3)17-8-12(14)10(2)15-17/h8-9,11H,4-7H2,1-3H3
InChi Info:
AuxInfo=1/0/N:17,1,8,14,13,15,12,4,16,2,7,3,9,18,6,11,5,10/rA:18cCCCCNNCCCONCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s11s15;s16;s3;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H20BrN3O
All Atoms:38
Heavy Atoms:18
Chiral Atoms:2
ZAP Information [?]
Total:8.51773
Area:442.385
Solvation:-2.54189
Coulombic:-20.6405
Bond Count [?]
All:19
Single:16
Double:3
Rotors:3
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:314.222
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:2.62
LogP (Chemaxon):2.13

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Descriptor Annotations

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