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Chemical ID: 5567093
Chemical ID:
5567093
Name [?]:
4-hydroxy-1-phenyl-3-(1-sec-butyliminoethyl)quinolin-2-one
SMILES [?]:
CCC(C)N=C(C)c1c(c2ccccc2n(c1=O)c3ccccc3)O
InChi [?]:
InChI=1/C21H22N2O2/c1-4-14(2)22-15(3)19-20(24)17-12-8-9-13-18(17)23(21(19)25)16-10-6-5-7-11-16/h5-14,24H,4H2,1-3H3
InChi Info:
AuxInfo=1/0/N:1,4,7,2,22,21,23,12,13,20,24,11,14,3,6,19,10,15,8,9,17,5,16,25,18/E:(6,7)(10,11)/rA:25cCCCCNCCCCCCCCCCNCOCCCCCCO/rB:s1;s2;s3;s3;w5;s6;s6;d8;s9;s10;d11;s12;d13;d10s14;s15;s8s16;d17;s16;s19;d20;s21;d22;d19s23;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C21H22N2O2 |
All Atoms: | 25 |
Heavy Atoms: | 25 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0336 |
Area: | 533.769 |
Solvation: | -3.31065 |
Coulombic: | -39.1636 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 4 |
Chiral: | 1 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 334.412 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 4.14 |
LogP (Chemaxon): | 4.26 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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