ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5800070

Chemical ID:

5800070

Name [?]:

N-[(4-ethoxyphenyl)methyleneamino]-3,4-dimethoxy-benzamide

SMILES [?]:

CCOc1ccc(cc1)C=NNC(=O)c2ccc(c(c2)OC)OC

InChi [?]:

InChI=1/C18H20N2O4/c1-4-24-15-8-5-13(6-9-15)12-19-20-18(21)14-7-10-16(22-2)17(11-14)23-3/h5-12H,4H2,1-3H3,(H,20,21)

InChi Info:

AuxInfo=1/1/N:1,24,22,2,6,8,16,5,9,17,20,10,7,15,4,18,19,13,11,12,14,23,21,3/E:(5,6)(8,9)/rA:24nCCOCCCCCCCNNCOCCCCCCOCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;w10;s11;s12;d13;s13;s15;d16;s17;d18;d15s19;s19;s21;s18;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₀N₂O₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	6.16858
Area:	551.616
Solvation:	-7.62181
Coulombic:	-40.1373

Bond Count [?]

All:	25
Single:	17
Double:	8
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	328.362
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	3.89
LogP (Chemaxon):	2.83

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