Chemical ID: 5012249

c1cc(cc(c1)Cl)CC2CCCCCN2
Chemical ID:
5012249
Name [?]:
2-[(3-chlorophenyl)methyl]azepane
SMILES [?]:
c1cc(cc(c1)Cl)CC2CCCCCN2
InChi [?]:
InChI=1/C13H18ClN/c14-12-6-4-5-11(9-12)10-13-7-2-1-3-8-15-13/h4-6,9,13,15H,1-3,7-8,10H2
InChi Info:
AuxInfo=1/0/N:12,11,13,1,2,6,10,14,4,8,3,5,9,7,15/rA:15cCCCCCCClCCCCCCCN/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H18ClN
All Atoms:15
Heavy Atoms:15
Chiral Atoms:1
ZAP Information [?]
Total:9.28302
Area:403.766
Solvation:-0.811133
Coulombic:-11.6045
Bond Count [?]
All:16
Single:13
Double:3
Rotors:2
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:223.741
H-Bond Donors:1
H-Bond Acceptors:1
XLogP:3.57
LogP (Chemaxon):3.53

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