Chemical ID: 7158961

Cc1c(cnn1CC(=O)NCCn2cc(cn2)[N+](=O)[O-])Br
Chemical ID:
7158961
Name [?]:
2-(4-bromo-5-methyl-pyrazol-1-yl)-N-[2-(4-nitropyrazol-1-yl)ethyl]acetamide
SMILES [?]:
Cc1c(cnn1CC(=O)NCCn2cc(cn2)[N+](=O)[O-])Br
InChi [?]:
InChI=1/C11H13BrN6O3/c1-8-10(12)5-15-17(8)7-11(19)13-2-3-16-6-9(4-14-16)18(20)21/h4-6H,2-3,7H2,1H3,(H,13,19)
InChi Info:
AuxInfo=1/1/N:1,11,12,16,4,14,7,2,15,3,8,21,10,17,5,13,6,18,9,19,20/E:(20,21)/CRV:18.5/rA:21nCCCCNNCCONCCNCCCNN+OO-Br/rB:s1;d2;s3;d4;s2s5;s6;s7;d8;s8;s10;s11;s12;s13;d14;s15;s13d16;s15;d18;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C11H13BrN6O3
All Atoms:34
Heavy Atoms:21
Chiral Atoms:0
ZAP Information [?]
Total:3.47394
Area:521.635
Solvation:-9.56694
Coulombic:-39.7557
Bond Count [?]
All:22
Single:16
Double:6
Rotors:7
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:357.164
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.2
LogP (Chemaxon):0.15

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