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Chemical ID: 7159264
Chemical ID:
7159264
Name [?]:
N-[1-(1-adamantyl)ethyl]-3-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(c(n(n1)CCC(=O)NC(C)C23CC4CC(C2)CC(C4)C3)C)[N+](=O)[O-]
InChi [?]:
InChI=1/C20H30N4O3/c1-12-19(24(26)27)13(2)23(22-12)5-4-18(25)21-14(3)20-9-15-6-16(10-20)8-17(7-15)11-20/h14-17H,4-11H2,1-3H3,(H,21,25)
InChi Info:
AuxInfo=1/1/N:1,24,13,8,7,17,20,22,19,15,23,2,4,12,18,16,21,9,3,14,11,6,5,25,10,26,27/E:(6,7,8)(9,10,11)(15,16,17)(26,27)/CRV:24.5/rA:27cCCCCNNCCCONCCCCCCCCCCCCCN+OO-/rB:s1;s2;d3;s4;d2s5;s5;s7;s8;d9;s9;s11;s12;s12;s14;s15;s16;s17;s14s18;s18;s20;s16s21;s14s21;s4;s3;d25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N4O3 |
All Atoms: | 57 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.65873 |
Area: | 588.459 |
Solvation: | -7.05275 |
Coulombic: | -38.8298 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 7 |
Chiral: | 0 |
Rigid Segments: | 6 |
Chemical Properties
Molecular Weight: | 374.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.55 |
LogP (Chemaxon): | 2.36 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
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