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Chemical ID: 7164060
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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