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Chemical ID: 7166282
Chemical ID:
7166282
Name [?]:
2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-1-morpholino-propan-1-one
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)N2CCOCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O4/c1-9(12(17)14-3-5-20-6-4-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:9,1,13,17,14,16,3,7,8,2,4,10,5,12,6,18,11,19,20,15/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:20cCCCCNNCCCCONCCOCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;s14;s15;s12s16;s4;d18;s18;/rC:;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O4 |
All Atoms: | 38 |
Heavy Atoms: | 20 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 2.14848 |
Area: | 476.33 |
Solvation: | -9.75976 |
Coulombic: | -42.1316 |
Bond Count [?]
All: | 21 |
Single: | 17 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 282.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 6 |
XLogP: | 0.29 |
LogP (Chemaxon): | 0.56 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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