ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6964385

COc1ccc(cc1)NCC(=O)NN=Cc2c3ccccc3cc4c2cccc4

Chemical ID:

6964385

Name [?]:

N-(9-anthrylmethyleneamino)-2-(4-methoxyphenyl)amino-acetamide

SMILES [?]:

COc1ccc(cc1)NCC(=O)NN=Cc2c3ccccc3cc4c2cccc4

InChi [?]:

InChI=1/C24H21N3O2/c1-29-20-12-10-19(11-13-20)25-16-24(28)27-26-15-23-21-8-4-2-6-17(21)14-18-7-3-5-9-22(18)23/h2-15,25H,16H2,1H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,20,28,19,27,21,29,18,26,5,7,4,8,23,15,10,22,24,6,3,17,25,16,11,9,14,13,12,2/E:(2,3)(4,5)(6,7)(8,9)(10,11)(12,13)(17,18)(21,22)/rA:29nCOCCCCCCNCCONNCCCCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s11;s13;w14;s15;s16;s17;d18;s19;d20;d17s21;s22;d23;d16s24;s25;d26;s27;s24d28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₂
All Atoms:	50
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	9.97792
Area:	620.975
Solvation:	-5.54646
Coulombic:	-39.5992

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	7
Chiral:	1
Rigid Segments:	6

Chemical Properties

Molecular Weight:	383.443
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	5.85
LogP (Chemaxon):	4.59

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