Chemical ID: 7164060

Cc1cc(nn1CC(C)C(=O)NCc2cccs2)[N+](=O)[O-]
Chemical ID:
7164060
Name [?]:
2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-N-(2-thienylmethyl)propanamide
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)NCc2cccs2)[N+](=O)[O-]
InChi [?]:
InChI=1/C13H16N4O3S/c1-9(13(18)14-7-11-4-3-5-21-11)8-16-10(2)6-12(15-16)17(19)20/h3-6,9H,7-8H2,1-2H3,(H,14,18)
InChi Info:
AuxInfo=1/1/N:9,1,16,15,17,3,13,7,8,2,14,4,10,12,5,6,19,11,20,21,18/E:(19,20)/CRV:17.5/rA:21cCCCCNNCCCCONCCCCCSN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;d14;s15;d16;s14s17;s4;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H16N4O3S
All Atoms:37
Heavy Atoms:21
Chiral Atoms:1
ZAP Information [?]
Total:4.74088
Area:527.513
Solvation:-8.44693
Coulombic:-40.5634
Bond Count [?]
All:22
Single:16
Double:6
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:308.357
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.32
LogP (Chemaxon):1.85

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