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Chemical ID: 4778011
Chemical ID:
4778011
Name [?]:
1-(cyanomethyl)-6-methoxy-tetralin-1-carbonitrile
SMILES [?]:
COc1ccc2c(c1)CCCC2(CC#N)C#N
InChi [?]:
InChI=1/C14H14N2O/c1-17-12-4-5-13-11(9-12)3-2-6-14(13,10-16)7-8-15/h4-5,9H,2-3,6-7H2,1H3
InChi Info:
AuxInfo=1/0/N:1,10,9,4,5,11,13,14,8,16,7,3,6,12,15,17,2/rA:17cCOCCCCCCCCCCCCNCN/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;s10;s6s11;s12;s13;t14;s12;t16;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C14H14N2O |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.66133 |
Area: | 409.933 |
Solvation: | -3.587 |
Coulombic: | -12.2587 |
Bond Count [?]
All: | 18 |
Single: | 13 |
Double: | 3 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 226.274 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 2.19 |
LogP (Chemaxon): | 2.85 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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