Chemical ID: 4360427

CCOC(=O)c1cnc2c(c1NCc3ccccc3)cccc2Cl
Chemical ID:
4360427
Name [?]:
ethyl 4-benzylamino-8-chloro-quinoline-3-carboxylate
SMILES [?]:
CCOC(=O)c1cnc2c(c1NCc3ccccc3)cccc2Cl
InChi [?]:
InChI=1/C19H17ClN2O2/c1-2-24-19(23)15-12-22-18-14(9-6-10-16(18)20)17(15)21-11-13-7-4-3-5-8-13/h3-10,12H,2,11H2,1H3,(H,21,22)
InChi Info:
AuxInfo=1/1/N:1,2,17,16,18,21,15,19,20,22,13,7,14,10,6,23,11,9,4,24,12,8,5,3/E:(4,5)(7,8)/rA:24nCCOCOCCNCCCNCCCCCCCCCCCCl/rB:s1;s2;s3;d4;s4;s6;d7;s8;s9;d6s10;s11;s12;s13;s14;d15;s16;d17;d14s18;d10;s20;d21;d9s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H17ClN2O2
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.7397
Area:542.973
Solvation:-2.83466
Coulombic:-38.3359
Bond Count [?]
All:26
Single:17
Double:9
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:340.803
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:4.89
LogP (Chemaxon):4.54

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Descriptor Annotations

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