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Chemical ID: 6704268
Chemical ID:
6704268
Name [?]:
N-[(5-chloro-8-hydroxy-1H-quinolin-7-yl)-(2-furyl)methyl]propanamide
SMILES [?]:
CCC(=O)NC(c1ccco1)c2cc(c3ccc[nH+]c3c2O)Cl
InChi [?]:
InChI=1/C17H15ClN2O3/c1-2-14(21)20-15(13-6-4-8-23-13)11-9-12(18)10-5-3-7-19-16(10)17(11)22/h3-9,15,22H,2H2,1H3,(H,20,21)/p+1
InChi Info:
AuxInfo=1/1/N:1,2,17,9,16,8,18,10,13,15,12,14,7,3,6,20,21,23,19,5,4,22,11/rA:23cCCCONCCCCCOCCCCCCCN+CCOCl/rB:s1;s2;d3;s3;s5;s6;d7;s8;d9;s7s10;s6;s12;d13;s14;s15;d16;s17;d18;d15s19;d12s20;s21;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H16ClN2O3+ |
All Atoms: | 23 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | -20.9844 |
Area: | 516.456 |
Solvation: | -33.8958 |
Coulombic: | -37.2061 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 5 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 331.773 |
H-Bond Donors: | 2 |
H-Bond Acceptors: | 3 |
XLogP: | 2.26 |
LogP (Chemaxon): | 2.74 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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