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Chemical ID: 5012249
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
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Experimental Annotations
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Descriptor Annotations
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