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Chemical ID: 7211356
Chemical ID:
7211356
Name [?]:
1-azepan-1-yl-3-(3-nitropyrazol-1-yl)-propan-1-one
SMILES [?]:
c1cn(nc1[N+](=O)[O-])CCC(=O)N2CCCCCC2
InChi [?]:
InChI=1/C12H18N4O3/c17-12(14-7-3-1-2-4-8-14)6-10-15-9-5-11(13-15)16(18)19/h5,9H,1-4,6-8,10H2
InChi Info:
AuxInfo=1/0/N:16,17,15,18,1,10,14,19,2,9,5,11,4,13,3,6,12,7,8/E:(1,2)(3,4)(7,8)(18,19)/CRV:16.5/rA:19nCCNNCN+OO-CCCONCCCCCC/rB:d1;s2;s3;s1d4;s5;d6;s6;s3;s9;s10;d11;s11;s13;s14;s15;s16;s17;s13s18;/rC:;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C12H18N4O3 |
All Atoms: | 37 |
Heavy Atoms: | 19 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.74104 |
Area: | 461.643 |
Solvation: | -6.80002 |
Coulombic: | -36.4455 |
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: | 1.38 |
LogP (Chemaxon): | 1.44 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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