ChemDB: Chemical Search
Download
Chemical ID: 7168918
Chemical ID:
7168918
Name [?]:
N-[1-(1-adamantyl)propyl]-3-(5-methyl-4-nitro-pyrazol-1-yl)-propanamide
SMILES [?]:
CCC(C12CC3CC(C1)CC(C3)C2)NC(=O)CCn4c(c(cn4)[N+](=O)[O-])C
InChi [?]:
InChI=1/C20H30N4O3/c1-3-18(20-9-14-6-15(10-20)8-16(7-14)11-20)22-19(25)4-5-23-13(2)17(12-21-23)24(26)27/h12,14-16,18H,3-11H2,1-2H3,(H,22,25)
InChi Info:
AuxInfo=1/1/N:1,27,2,17,18,7,10,12,9,5,13,22,20,8,6,11,21,3,15,4,23,14,19,24,16,25,26/E:(6,7,8)(9,10,11)(14,15,16)(26,27)/CRV:24.5/rA:27cCCCCCCCCCCCCCNCOCCNCCCNN+OO-C/rB:s1;s2;s3;s4;s5;s6;s7;s4s8;s8;s10;s6s11;s4s11;s3;s14;d15;s15;s17;s18;s19;d20;s21;s19d22;s21;d24;s24;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H30N4O3 |
All Atoms: | 57 |
Heavy Atoms: | 27 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 7.39806 |
Area: | 578.572 |
Solvation: | -7.06624 |
Coulombic: | -38.6867 |
Bond Count [?]
All: | 30 |
Single: | 26 |
Double: | 4 |
Rotors: | 8 |
Chiral: | 0 |
Rigid Segments: | 7 |
Chemical Properties
Molecular Weight: | 374.477 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 4.76 |
LogP (Chemaxon): | 2.66 |
Name Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical | Mix Source | External ID | Descriptor | Value |
---|
Experimental Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|
Descriptor Annotations
Note: All annotations are abbreviated. For more detailed information please download chemical.
Chemical Mix | Source | External ID | Descriptor | Value |
---|