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Chemical ID: 6760163

CCC1CCCC[NH+]1Cc2c(ccc3c2occ(c3=O)c4ccc(cc4)Cl)O

Chemical ID:

6760163

Name [?]:

3-(4-chlorophenyl)-8-[(2-ethyl-3,4,5,6-tetrahydro-2H-pyridin-1-yl)methyl]-7-hydroxy-chromen-4-one

SMILES [?]:

CCC1CCCC[NH+]1Cc2c(ccc3c2occ(c3=O)c4ccc(cc4)Cl)O

InChi [?]:

InChI=1/C23H24ClNO3/c1-2-17-5-3-4-12-25(17)13-19-21(26)11-10-18-22(27)20(14-28-23(18)19)15-6-8-16(24)9-7-15/h6-11,14,17,26H,2-5,12-13H2,1H3/p+1

InChi Info:

AuxInfo=1/1/N:1,2,5,6,4,22,26,23,25,13,12,7,9,17,21,24,3,14,10,18,11,19,15,27,8,28,20,16/E:(6,7)(8,9)/rA:28cCCCCCCCN+CCCCCCCOCCCOCCCCCCClO/rB:s1;s2;s3;s4;s5;s6;s3s7;s8;s9;s10;d11;s12;d13;d10s14;s15;s16;d17;s14s18;d19;s18;s21;d22;s23;d24;d21s25;s24;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅ClNO₃₊
All Atoms:	53
Heavy Atoms:	28
Chiral Atoms:	2

ZAP Information [?]

Total:	-15.6847
Area:	597.174
Solvation:	-30.6141
Coulombic:	-5.1478

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	4
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	398.902
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	5.19
LogP (Chemaxon):	5.27

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value