Chemical ID: 4778011

COc1ccc2c(c1)CCCC2(CC#N)C#N
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

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Descriptor Annotations

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