Chemical ID: 4250972

CC(C(=O)N1CCCCCC1)Oc2ccc(cc2)Br
Chemical ID:
4250972
Name [?]:
1-azepan-1-yl-2-(4-bromophenoxy)-propan-1-one
SMILES [?]:
CC(C(=O)N1CCCCCC1)Oc2ccc(cc2)Br
InChi [?]:
InChI=1/C15H20BrNO2/c1-12(19-14-8-6-13(16)7-9-14)15(18)17-10-4-2-3-5-11-17/h6-9,12H,2-5,10-11H2,1H3
InChi Info:
AuxInfo=1/0/N:1,8,9,7,10,15,17,14,18,6,11,2,16,13,3,19,5,4,12/E:(2,3)(4,5)(6,7)(8,9)(10,11)/rA:19cCCCONCCCCCCOCCCCCCBr/rB:s1;s2;d3;s3;s5;s6;s7;s8;s9;s5s10;s2;s12;s13;d14;s15;d16;d13s17;s16;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H20BrNO2
All Atoms:19
Heavy Atoms:19
Chiral Atoms:1
ZAP Information [?]
Total:8.40664
Area:464.219
Solvation:-3.19883
Coulombic:-25.6129
Bond Count [?]
All:20
Single:16
Double:4
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:326.229
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.8
LogP (Chemaxon):3.41

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