Chemical ID: 4994530

CC(c1ccc(s1)Br)N2CCCNCC2
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

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Descriptor Annotations

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