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Chemical ID: 6309527
Chemical ID:
6309527
Name [?]:
5-bromo-2-butoxy-benzonitrile
SMILES [?]:
CCCCOc1ccc(cc1C#N)Br
InChi [?]:
InChI=1/C11H12BrNO/c1-2-3-6-14-11-5-4-10(12)7-9(11)8-13/h4-5,7H,2-3,6H2,1H3
InChi Info:
AuxInfo=1/0/N:1,2,3,8,7,4,10,12,11,9,6,14,13,5/rA:14nCCCCOCCCCCCCNBr/rB:s1;s2;s3;s4;s5;s6;d7;s8;d9;d6s10;s11;t12;s9;/rC:;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H12BrNO |
All Atoms: | 14 |
Heavy Atoms: | 14 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 7.94458 |
Area: | 406.415 |
Solvation: | -2.21581 |
Coulombic: | -12.0665 |
Bond Count [?]
All: | 14 |
Single: | 10 |
Double: | 3 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 254.123 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 2 |
XLogP: | 3.81 |
LogP (Chemaxon): | 3.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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