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Chemical ID: 5859112

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])C

Chemical ID:

5859112

Name [?]:

4-methyl-N-[2-methyl-1-[(4-methyl-3-nitro-phenyl)methyleneaminocarbamoyl]propyl]-benzamide

SMILES [?]:

Cc1ccc(cc1)C(=O)NC(C(C)C)C(=O)NN=Cc2ccc(c(c2)[N+](=O)[O-])C

InChi [?]:

InChI=1/C21H24N4O4/c1-13(2)19(23-20(26)17-9-5-14(3)6-10-17)21(27)24-22-12-16-8-7-15(4)18(11-16)25(28)29/h5-13,19H,1-4H3,(H,23,26)(H,24,27)

InChi Info:

AuxInfo=1/1/N:13,14,1,29,3,7,22,21,4,6,25,19,12,2,23,20,5,24,11,8,15,18,10,17,26,9,16,27,28/E:(1,2)(5,6)(9,10)(28,29)/CRV:25.5/rA:29cCCCCCCCCONCCCCCONNCCCCCCCN+OO-C/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;s12;s12;s11;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s24;d26;s26;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₄N₄O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	1

ZAP Information [?]

Total:	6.81962
Area:	636.937
Solvation:	-9.1038
Coulombic:	-53.8271

Bond Count [?]

All:	30
Single:	20
Double:	10
Rotors:	9
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	396.44
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	4.78
LogP (Chemaxon):	4.46

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