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Chemical ID: 4414170
Chemical ID:
4414170
Name [?]:
1-[4-(4-bromo-2-chloro-phenoxy)butyl]pyrrolidine
SMILES [?]:
c1cc(c(cc1Br)Cl)OCCCCN2CCCC2
InChi [?]:
InChI=1/C14H19BrClNO/c15-12-5-6-14(13(16)11-12)18-10-4-3-9-17-7-1-2-8-17/h5-6,11H,1-4,7-10H2
InChi Info:
AuxInfo=1/0/N:16,17,12,11,1,2,15,18,13,10,5,6,4,3,7,8,14,9/E:(1,2)(7,8)/rA:18nCCCCCCBrClOCCCCNCCCC/rB:s1;d2;s3;d4;d1s5;s6;s4;s3;s9;s10;s11;s12;s13;s14;s15;s16;s14s17;/rC:;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H19BrClNO |
All Atoms: | 18 |
Heavy Atoms: | 18 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 10.0141 |
Area: | 497.658 |
Solvation: | -2.42735 |
Coulombic: | -13.8374 |
Bond Count [?]
All: | 19 |
Single: | 16 |
Double: | 3 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 332.664 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 4.43 |
LogP (Chemaxon): | 3.91 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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