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Chemical ID: 7108076
Chemical ID:
7108076
Name [?]:
N-[(3-bromophenyl)methyl]cycloheptanamine
SMILES [?]:
c1cc(cc(c1)Br)CNC2CCCCCC2
InChi [?]:
InChI=1/C14H20BrN/c15-13-7-5-6-12(10-13)11-16-14-8-3-1-2-4-9-14/h5-7,10,14,16H,1-4,8-9,11H2
InChi Info:
AuxInfo=1/0/N:13,14,12,15,1,2,6,11,16,4,8,3,5,10,7,9/E:(1,2)(3,4)(8,9)/rA:16nCCCCCCBrCNCCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s10s15;/rC:;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrN |
All Atoms: | 36 |
Heavy Atoms: | 16 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 9.83081 |
Area: | 429.533 |
Solvation: | -0.907509 |
Coulombic: | -11.7243 |
Bond Count [?]
All: | 17 |
Single: | 14 |
Double: | 3 |
Rotors: | 3 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 282.219 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 1 |
XLogP: | 4.73 |
LogP (Chemaxon): | 4.35 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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