ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6632633

c1ccc2c(c1)cccc2C=NNC(=O)C(=O)Nc3ccccc3C(=O)NC4CCCCC4

Chemical ID:

6632633

Name [?]:

N'-[2-(cyclohexylcarbamoyl)phenyl]-N-(1-naphthylmethyleneamino)oxamide

SMILES [?]:

c1ccc2c(c1)cccc2C=NNC(=O)C(=O)Nc3ccccc3C(=O)NC4CCCCC4

InChi [?]:

InChI=1/C26H26N4O3/c31-24(28-20-12-2-1-3-13-20)22-15-6-7-16-23(22)29-25(32)26(33)30-27-17-19-11-8-10-18-9-4-5-14-21(18)19/h4-11,14-17,20H,1-3,12-13H2,(H,28,31)(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:31,30,32,1,2,22,21,8,6,7,9,29,33,3,23,20,11,5,10,28,4,24,19,25,16,14,12,27,18,13,26,17,15/E:(2,3)(12,13)/rA:33nCCCCCCCCCCCNNCOCONCCCCCCCONCCCCCC/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;w11;s12;s13;d14;s14;d16;s16;s18;s19;d20;s21;d22;d19s23;s24;d25;s25;s27;s28;s29;s30;s31;s28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₆N₄O₃
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.5246
Area:	685.489
Solvation:	-3.61263
Coulombic:	-68.7727

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	9
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	442.51
H-Bond Donors:	3
H-Bond Acceptors:	7
XLogP:	5.95
LogP (Chemaxon):	5.11

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