ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5567129

CC(=Nc1ccc2ccccc2c1)c3c(c4ccccc4n(c3=O)c5ccccc5)O

Chemical ID:

5567129

Name [?]:

4-hydroxy-3-[1-(2-naphthylimino)ethyl]-1-phenyl-quinolin-2-one

SMILES [?]:

CC(=Nc1ccc2ccccc2c1)c3c(c4ccccc4n(c3=O)c5ccccc5)O

InChi [?]:

InChI=1/C27H20N2O2/c1-18(28-21-16-15-19-9-5-6-10-20(19)17-21)25-26(30)23-13-7-8-14-24(23)29(27(25)31)22-11-3-2-4-12-22/h2-17,30H,1H3

InChi Info:

AuxInfo=1/0/N:1,28,27,29,9,10,18,19,8,11,26,30,17,20,6,5,13,2,7,12,4,25,16,21,14,15,23,3,22,31,24/E:(3,4)(11,12)/rA:31nCCNCCCCCCCCCCCCCCCCCCNCOCCCCCCO/rB:s1;w2;s3;s4;d5;s6;s7;d8;s9;d10;d7s11;d4s12;s2;d14;s15;s16;d17;s18;d19;d16s20;s21;s14s22;d23;s22;s25;d26;s27;d28;d25s29;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀N₂O₂
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.4539
Area:	616.69
Solvation:	-2.96339
Coulombic:	-41.5501

Bond Count [?]

All:	35
Single:	21
Double:	14
Rotors:	3
Chiral:	1
Rigid Segments:	4

Chemical Properties

Molecular Weight:	404.46
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	5.55
LogP (Chemaxon):	6.14

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