Chemical ID: 7158739

Cc1c(cn(n1)C(C)C(=O)NCC23CC4CC(C2)CC(C4)C3)Br
Chemical ID:
7158739
Name [?]:
N-(1-adamantylmethyl)-2-(4-bromo-3-methyl-pyrazol-1-yl)-propanamide
SMILES [?]:
Cc1c(cn(n1)C(C)C(=O)NCC23CC4CC(C2)CC(C4)C3)Br
InChi [?]:
InChI=1/C18H26BrN3O/c1-11-16(19)9-22(21-11)12(2)17(23)20-10-18-6-13-3-14(7-18)5-15(4-13)8-18/h9,12-15H,3-8,10H2,1-2H3,(H,20,23)
InChi Info:
AuxInfo=1/1/N:1,8,16,19,21,18,14,22,4,12,2,7,17,15,20,3,9,13,23,11,6,5,10/E:(3,4,5)(6,7,8)(13,14,15)/rA:23cCCCCNNCCCONCCCCCCCCCCCBr/rB:s1;s2;d3;s4;d2s5;s5;s7;s7;d9;s9;s11;s12;s13;s14;s15;s16;s13s17;s17;s19;s15s20;s13s20;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H26BrN3O
All Atoms:49
Heavy Atoms:23
Chiral Atoms:1
ZAP Information [?]
Total:10.3785
Area:522.436
Solvation:-2.68239
Coulombic:-26.1724
Bond Count [?]
All:26
Single:23
Double:3
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:380.323
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:4.84
LogP (Chemaxon):3.13

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue