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Chemical ID: 7163889
Chemical ID:
7163889
Name [?]:
2-methyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-1-pyrrolidin-1-yl-propan-1-one
SMILES [?]:
Cc1cc(nn1CC(C)C(=O)N2CCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O3/c1-9(12(17)14-5-3-4-6-14)8-15-10(2)7-11(13-15)16(18)19/h7,9H,3-6,8H2,1-2H3
InChi Info:
AuxInfo=1/0/N:9,1,14,15,13,16,3,7,8,2,4,10,5,12,6,17,11,18,19/E:(3,4)(5,6)(18,19)/CRV:16.5/rA:19cCCCCNNCCCCONCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;s8;d10;s10;s12;s13;s14;s12s15;s4;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 3.35692 |
Area: | 462.42 |
Solvation: | -8.20358 |
Coulombic: | -34.6894 |
Bond Count [?]
All: | 20 |
Single: | 16 |
Double: | 4 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 266.296 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 5 |
XLogP: | 1.2 |
LogP (Chemaxon): | 1.23 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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