Chemical ID: 6416728

COC(=O)C#Cc1ccccn1
Chemical ID:
6416728
Name [?]:
methyl 3-(2-pyridyl)prop-2-ynoate
SMILES [?]:
COC(=O)C#Cc1ccccn1
InChi [?]:
InChI=1/C9H7NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-4,7H,1H3
InChi Info:
AuxInfo=1/0/N:1,9,10,8,6,5,11,7,3,12,4,2/rA:12nCOCOCCCCCCCN/rB:s1;s2;d3;s3;t5;s6;s7;d8;s9;d10;d7s11;/rC:;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C9H7NO2
All Atoms:12
Heavy Atoms:12
Chiral Atoms:0
ZAP Information [?]
Total:6.78845
Area:351.736
Solvation:-2.00496
Coulombic:-27.0913
Bond Count [?]
All:12
Single:7
Double:4
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:161.157
H-Bond Donors:0
H-Bond Acceptors:2
XLogP:1.46
LogP (Chemaxon):1.29

Name Annotations

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Experimental Annotations

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Descriptor Annotations

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