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Chemical ID: 4722012
Chemical ID:
4722012
Name [?]:
methyl 1-oxo-2H-isoquinoline-4-carboxylate
SMILES [?]:
COC(=O)c1c[nH]c(=O)c2c1cccc2
InChi [?]:
InChI=1/C11H9NO3/c1-15-11(14)9-6-12-10(13)8-5-3-2-4-7(8)9/h2-6H,1H3,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,13,14,12,15,6,11,10,5,8,3,7,9,4,2/rA:15nCOCOCCNCOCCCCCC/rB:s1;s2;d3;s3;d5;s6;s7;d8;s8;s5s10;d11;s12;d13;d10s14;/rC:;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C11H9NO3 |
All Atoms: | 15 |
Heavy Atoms: | 15 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.84717 |
Area: | 359.261 |
Solvation: | -2.13436 |
Coulombic: | -41.5109 |
Bond Count [?]
All: | 16 |
Single: | 10 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 203.194 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 1.41 |
LogP (Chemaxon): | 1.09 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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