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Chemical ID: 4442429
Chemical ID:
4442429
Name [?]:
1-[2-(4-chlorophenoxy)ethyl]azepane
SMILES [?]:
c1cc(ccc1OCCN2CCCCCC2)Cl
InChi [?]:
InChI=1/C14H20ClNO/c15-13-5-7-14(8-6-13)17-12-11-16-9-3-1-2-4-10-16/h5-8H,1-4,9-12H2
InChi Info:
AuxInfo=1/0/N:13,14,12,15,2,4,1,5,11,16,9,8,3,6,17,10,7/E:(1,2)(3,4)(5,6)(7,8)(9,10)/rA:17nCCCCCCOCCNCCCCCCCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;s11;s12;s13;s14;s10s15;s3;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H20ClNO |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 8.43483 |
Area: | 446.119 |
Solvation: | -2.71816 |
Coulombic: | -13.5511 |
Bond Count [?]
All: | 18 |
Single: | 15 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 253.767 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.63 |
LogP (Chemaxon): | 3.41 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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