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Chemical ID: 7123512
Chemical ID:
7123512
Name [?]:
2-(3-isopropoxyphenyl)quinoline-4-carboxylate
SMILES [?]:
CC(C)Oc1cccc(c1)c2cc(c3ccccc3n2)C(=O)[O-]
InChi [?]:
InChI=1/C19H17NO3/c1-12(2)23-14-7-5-6-13(10-14)18-11-16(19(21)22)15-8-3-4-9-17(15)20-18/h3-12H,1-2H3,(H,21,22)/p-1
InChi Info:
AuxInfo=1/1/N:1,3,16,17,7,8,6,15,18,10,12,2,9,5,14,13,19,11,21,20,22,23,4/E:(1,2)(21,22)/rA:23nCCCOCCCCCCCCCCCCCCCNCOO-/rB:s1;s2;s2;s4;s5;d6;s7;d8;d5s9;s9;s11;d12;s13;s14;d15;s16;d17;d14s18;d11s19;s13;d21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C19H16NO3- |
All Atoms: | 39 |
Heavy Atoms: | 23 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -29.0321 |
Area: | 507.976 |
Solvation: | -41.7315 |
Coulombic: | -17.6793 |
Bond Count [?]
All: | 25 |
Single: | 16 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 306.335 |
H-Bond Donors: | 0 |
H-Bond Acceptors: | 3 |
XLogP: | 4.09 |
LogP (Chemaxon): | 4.24 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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