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Chemical ID: 5893114

CCOCCCNC(=O)c1cc(ccc1N(C)C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl

Chemical ID:

5893114

Name [?]:

5-(4-chloro-3-nitro-benzoyl)amino-2-dimethylamino-N-(3-ethoxypropyl)benzamide

SMILES [?]:

CCOCCCNC(=O)c1cc(ccc1N(C)C)NC(=O)c2ccc(c(c2)[N+](=O)[O-])Cl

InChi [?]:

InChI=1/C21H25ClN4O5/c1-4-31-11-5-10-23-21(28)16-13-15(7-9-18(16)25(2)3)24-20(27)14-6-8-17(22)19(12-14)26(29)30/h6-9,12-13H,4-5,10-11H2,1-3H3,(H,23,28)(H,24,27)

InChi Info:

AuxInfo=1/1/N:1,17,18,2,5,23,13,24,14,6,4,27,11,22,12,10,25,15,26,20,8,31,7,19,16,28,21,9,29,30,3/E:(2,3)(29,30)/CRV:26.5/rA:31nCCOCCCNCOCCCCCCNCCNCOCCCCCCN+OO-Cl/rB:s1;s2;s3;s4;s5;s6;s7;d8;s8;s10;d11;s12;d13;d10s14;s15;s16;s16;s12;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;d28;s28;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₅ClN₄O₅
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	5.98739
Area:	708.611
Solvation:	-11.7279
Coulombic:	-64.9151

Bond Count [?]

All:	32
Single:	23
Double:	9
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	448.9
H-Bond Donors:	2
H-Bond Acceptors:	9
XLogP:	3.59
LogP (Chemaxon):	2.97

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