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Chemical ID: 7154204
Chemical ID:
7154204
Name [?]:
1-azepan-1-yl-3-(4-nitropyrazol-1-yl)-propan-1-one
SMILES [?]:
c1c(cn(n1)CCC(=O)N2CCCCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C12H18N4O3/c17-12(14-6-3-1-2-4-7-14)5-8-15-10-11(9-13-15)16(18)19/h9-10H,1-8H2
InChi Info:
AuxInfo=1/0/N:13,14,12,15,7,11,16,6,1,3,2,8,5,10,4,17,9,18,19/E:(1,2)(3,4)(6,7)(18,19)/CRV:16.5/rA:19nCCCNNCCCONCCCCCCN+OO-/rB:s1;d2;s3;d1s4;s4;s6;s7;d8;s8;s10;s11;s12;s13;s14;s10s15;s2;d17;s17;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 3.84646 |
Area: | 461.243 |
Solvation: | -7.68462 |
Coulombic: | -31.9999 |
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: | 1.39 |
LogP (Chemaxon): | 0.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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