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Chemical ID: 5091996
Chemical ID:
5091996
Name [?]:
isoquinoline-5-carboxylic acid
SMILES [?]:
c1cc2cnccc2c(c1)C(=O)O
InChi [?]:
InChI=1/C10H7NO2/c12-10(13)9-3-1-2-7-6-11-5-4-8(7)9/h1-6H,(H,12,13)
InChi Info:
AuxInfo=1/1/N:1,2,10,7,6,4,3,8,9,11,5,12,13/E:(12,13)/rA:13nCCCCNCCCCCCOO/rB:s1;d2;s3;d4;s5;d6;s3s7;d8;d1s9;s9;d11;s11;/rC:;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C10H7NO2 |
All Atoms: | 13 |
Heavy Atoms: | 13 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | 6.10668 |
Area: | 321.815 |
Solvation: | -1.9387 |
Coulombic: | -32.9115 |
Bond Count [?]
All: | 14 |
Single: | 8 |
Double: | 6 |
Rotors: | 1 |
Chiral: | 0 |
Rigid Segments: | 2 |
Chemical Properties
Molecular Weight: | 173.168 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 2 |
XLogP: | 1.65 |
LogP (Chemaxon): | 0.07 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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