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Chemical ID: 6004858

CCCCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)[N+](=O)[O-]

Chemical ID:

6004858

Name [?]:

N-hexyl-N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-4-nitro-benzamide

SMILES [?]:

CCCCCCN(CC(=O)Nc1cc(on1)C)C(=O)c2ccc(cc2)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H24N4O5/c1-3-4-5-6-11-22(13-18(24)20-17-12-14(2)28-21-17)19(25)15-7-9-16(10-8-15)23(26)27/h7-10,12H,3-6,11,13H2,1-2H3,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,17,2,3,4,5,21,25,22,24,6,13,8,14,20,23,12,9,18,11,16,7,26,10,19,27,28,15/E:(7,8)(9,10)(26,27)/CRV:23.5/rA:28nCCCCCCNCCONCCCONCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s9;s11;s12;d13;s14;d12s15;s14;s7;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₄N₄O₅
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	6.26399
Area:	640.669
Solvation:	-9.75273
Coulombic:	-52.7554

Bond Count [?]

All:	29
Single:	21
Double:	8
Rotors:	12
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	388.418
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.85
LogP (Chemaxon):	3.44

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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