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Chemical ID: 5067540
Chemical ID:
5067540
Name [?]:
4-(4-chlorophenoxy)butanenitrile
SMILES [?]:
c1cc(ccc1OCCCC#N)Cl
InChi [?]:
InChI=1/C10H10ClNO/c11-9-3-5-10(6-4-9)13-8-2-1-7-12/h3-6H,1-2,8H2
InChi Info:
AuxInfo=1/0/N:10,9,2,4,1,5,11,8,3,6,13,12,7/E:(3,4)(5,6)/rA:13nCCCCCCOCCCCNCl/rB:s1;d2;s3;d4;d1s5;s6;s7;s8;s9;s10;t11;s3;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H10ClNO |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.02068 |
Area: | 394.27 |
Solvation: | -2.83607 |
Coulombic: | -10.3183 |
Bond Count [?]
All: | 13 |
Single: | 9 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 195.645 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 2.57 |
LogP (Chemaxon): | 2.62 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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