ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5857470

CC(C)C(C(=O)NN=Cc1ccc(cc1)OCc2ccc(cc2)[N+](=O)[O-])NC(=O)c3cccc(c3)Cl

Chemical ID:

5857470

Name [?]:

3-chloro-N-[2-methyl-1-[[4-[(4-nitrophenyl)methoxy]phenyl]methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

CC(C)C(C(=O)NN=Cc1ccc(cc1)OCc2ccc(cc2)[N+](=O)[O-])NC(=O)c3cccc(c3)Cl

InChi [?]:

InChI=1/C26H25ClN4O5/c1-17(2)24(29-25(32)20-4-3-5-21(27)14-20)26(33)30-28-15-18-8-12-23(13-9-18)36-16-19-6-10-22(11-7-19)31(34)35/h3-15,17,24H,16H2,1-2H3,(H,29,32)(H,30,33)

InChi Info:

AuxInfo=1/1/N:1,3,32,31,33,19,23,11,15,20,22,12,14,35,9,17,2,10,18,30,34,21,13,4,28,5,36,8,27,7,24,29,6,25,26,16/E:(1,2)(6,7)(8,9)(10,11)(12,13)(34,35)/CRV:31.5/rA:36cCCCCCONNCCCCCCCOCCCCCCCN+OO-NCOCCCCCCCl/rB:s1;s2;s2;s4;d5;s5;s7;w8;s9;s10;d11;s12;d13;d10s14;s13;s16;s17;s18;d19;s20;d21;d18s22;s21;d24;s24;s4;s27;d28;s28;s30;d31;s32;d33;d30s34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅ClN₄O₅
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	1

ZAP Information [?]

Total:	9.06205
Area:	789.809
Solvation:	-10.6832
Coulombic:	-62.678

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	508.953
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	6.36
LogP (Chemaxon):	5.57

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