Chemical ID: 4598109

CCCc1c2c(c(c(n1)Cl)C#N)CCCC2
Chemical ID:
4598109
Name [?]:
3-chloro-1-propyl-5,6,7,8-tetrahydroisoquinoline-4-carbonitrile
SMILES [?]:
CCCc1c2c(c(c(n1)Cl)C#N)CCCC2
InChi [?]:
InChI=1/C13H15ClN2/c1-2-5-12-10-7-4-3-6-9(10)11(8-15)13(14)16-12/h2-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,14,15,3,13,16,11,6,5,7,4,8,10,12,9/rA:16nCCCCCCCCNClCNCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s8;s7;t11;s6;s13;s14;s5s15;/rC:;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H15ClN2
All Atoms:16
Heavy Atoms:16
Chiral Atoms:0
ZAP Information [?]
Total:9.27449
Area:413.597
Solvation:-1.06543
Coulombic:-10.2427
Bond Count [?]
All:17
Single:13
Double:3
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:234.724
H-Bond Donors:0
H-Bond Acceptors:1
XLogP:3.59
LogP (Chemaxon):3.86

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