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Chemical ID: 6301025
Chemical ID:
6301025
Name [?]:
N-cycloheptyl-3-(5-methyl-3-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1cc(nn1CCC(=O)NC2CCCCCC2)[N+](=O)[O-]
InChi [?]:
InChI=1/C14H22N4O3/c1-11-10-13(18(20)21)16-17(11)9-8-14(19)15-12-6-4-2-3-5-7-12/h10,12H,2-9H2,1H3,(H,15,19)
InChi Info:
AuxInfo=1/1/N:1,15,16,14,17,13,18,8,7,3,2,12,4,9,11,5,6,19,10,20,21/E:(2,3)(4,5)(6,7)(20,21)/CRV:18.5/rA:21nCCCCNNCCCONCCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s6;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s12s17;s4;d19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H22N4O3 |
All Atoms: | 21 |
Heavy Atoms: | 21 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 4.59445 |
Area: | 511.934 |
Solvation: | -8.20389 |
Coulombic: | -39.7793 |
Bond Count [?]
All: | 22 |
Single: | 18 |
Double: | 4 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 294.35 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 2.65 |
LogP (Chemaxon): | 2.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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