Chemical ID: 4399703

c1ccc2c(c1)CCN(C2)C(=O)C3CCCCC3
Chemical ID:
4399703
Name [?]:
cyclohexyl-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
SMILES [?]:
c1ccc2c(c1)CCN(C2)C(=O)C3CCCCC3
InChi [?]:
InChI=1/C16H21NO/c18-16(14-7-2-1-3-8-14)17-11-10-13-6-4-5-9-15(13)12-17/h4-6,9,14H,1-3,7-8,10-12H2
InChi Info:
AuxInfo=1/0/N:16,15,17,1,2,6,14,18,3,7,8,10,5,13,4,11,9,12/E:(2,3)(7,8)/rA:18nCCCCCCCCNCCOCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s7;s8;s4s9;s9;d11;s11;s13;s14;s15;s16;s13s17;/rC:;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C16H21NO
All Atoms:18
Heavy Atoms:18
Chiral Atoms:0
ZAP Information [?]
Total:8.72781
Area:423.633
Solvation:-1.863
Coulombic:-17.9725
Bond Count [?]
All:20
Single:16
Double:4
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:243.344
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:3.32
LogP (Chemaxon):3.09

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