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Chemical ID: 4994530
Chemical ID:
4994530
Name [?]:
1-[1-(5-bromo-2-thienyl)ethyl]-1,4-diazepane
SMILES [?]:
CC(c1ccc(s1)Br)N2CCCNCC2
InChi [?]:
InChI=1/C11H17BrN2S/c1-9(10-3-4-11(12)15-10)14-7-2-5-13-6-8-14/h3-4,9,13H,2,5-8H2,1H3
InChi Info:
AuxInfo=1/0/N:1,11,4,5,12,14,10,15,2,3,6,8,13,9,7/rA:15cCCCCCCSBrNCCCNCC/rB:s1;s2;d3;s4;d5;s3s6;s6;s2;s9;s10;s11;s12;s13;s9s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H17BrN2S |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 2 |
ZAP Information [?]
Total: | 8.72176 |
Area: | 406.014 |
Solvation: | -1.42859 |
Coulombic: | -14.9428 |
Bond Count [?]
All: | 16 |
Single: | 14 |
Double: | 2 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 289.236 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.55 |
LogP (Chemaxon): | 1.97 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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