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Chemical ID: 4241600
Chemical ID:
4241600
Name [?]:
1-[2-(3-bromophenoxy)ethyl]azepane
SMILES [?]:
c1cc(cc(c1)Br)OCCN2CCCCCC2
InChi [?]:
InChI=1/C14H20BrNO/c15-13-6-5-7-14(12-13)17-11-10-16-8-3-1-2-4-9-16/h5-7,12H,1-4,8-11H2
InChi Info:
AuxInfo=1/0/N:14,15,13,16,1,6,2,12,17,10,9,4,5,3,7,11,8/E:(1,2)(3,4)(8,9)/rA:17nCCCCCCBrOCCNCCCCCC/rB:s1;d2;s3;d4;d1s5;s5;s3;s8;s9;s10;s11;s12;s13;s14;s15;s11s16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20BrNO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.45506 |
Area: | 442.668 |
Solvation: | -2.61163 |
Coulombic: | -13.3543 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 298.219 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.68 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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