ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6575298

Chemical ID:

6575298

Name [?]:

3,4-dimethoxy-N-(3-oxoindan-1-ylidene)amino-benzamide

SMILES [?]:

COc1ccc(cc1OC)C(=O)NN=C2CC(=O)c3c2cccc3

InChi [?]:

InChI=1/C18H16N2O4/c1-23-16-8-7-11(9-17(16)24-2)18(22)20-19-14-10-15(21)13-6-4-3-5-12(13)14/h3-9H,10H2,1-2H3,(H,20,22)

InChi Info:

AuxInfo=1/1/N:1,10,22,23,21,24,5,4,7,16,6,20,19,15,17,3,8,11,14,13,18,12,2,9/rA:24nCOCCCCCCOCCONNCCCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;w14;s15;s16;d17;s17;s15s19;d20;s21;d22;d19s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₁₆N₂O₄
All Atoms:	24
Heavy Atoms:	24
Chiral Atoms:	0

ZAP Information [?]

Total:	6.08856
Area:	540.595
Solvation:	-7.42632
Coulombic:	-39.8594

Bond Count [?]

All:	26
Single:	17
Double:	9
Rotors:	5
Chiral:	1
Rigid Segments:	5

Chemical Properties

Molecular Weight:	324.331
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.82
LogP (Chemaxon):	1.71

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