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Chemical ID: 5112016
Chemical ID:
5112016
Name [?]:
2-methyl-6-oxo-4-phenyl-4,5-dihydro-1H-pyridine-3-carboxylic acid
SMILES [?]:
CC1=C(C(CC(=O)N1)c2ccccc2)C(=O)O
InChi [?]:
InChI=1/C13H13NO3/c1-8-12(13(16)17)10(7-11(15)14-8)9-5-3-2-4-6-9/h2-6,10H,7H2,1H3,(H,14,15)(H,16,17)
InChi Info:
AuxInfo=1/1/N:1,12,11,13,10,14,5,2,9,4,6,3,15,8,7,16,17/E:(3,4)(5,6)(16,17)/rA:17cCCCCCCONCCCCCCCOO/rB:s1;d2;s3;s4;s5;d6;s2s6;s4;s9;d10;s11;d12;d9s13;s3;d15;s15;/rC:;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C13H13NO3 |
All Atoms: | 17 |
Heavy Atoms: | 17 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 6.96808 |
Area: | 382.728 |
Solvation: | -2.60012 |
Coulombic: | -46.7786 |
Bond Count [?]
All: | 18 |
Single: | 12 |
Double: | 6 |
Rotors: | 2 |
Chiral: | 0 |
Rigid Segments: | 3 |
Chemical Properties
Molecular Weight: | 231.247 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 4 |
XLogP: | 0.86 |
LogP (Chemaxon): | 0.38 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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