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Chemical ID: 6002497

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCC(C)C)CC(=O)Nc2ccon2

Chemical ID:

6002497

Name [?]:

N-isopentyl-N-(isoxazol-3-ylcarbamoylmethyl)-4-methyl-3-nitro-benzamide

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CCC(C)C)CC(=O)Nc2ccon2

InChi [?]:

InChI=1/C18H22N4O5/c1-12(2)6-8-21(11-17(23)19-16-7-9-27-20-16)18(24)14-5-4-13(3)15(10-14)22(25)26/h4-5,7,9-10,12H,6,8,11H2,1-3H3,(H,19,20,23)

InChi Info:

AuxInfo=1/1/N:17,18,1,3,4,15,24,14,25,6,19,16,2,5,7,23,20,11,22,27,13,8,21,12,9,10,26/E:(1,2)(25,26)/CRV:22.5/rA:27nCCCCCCCN+OO-CONCCCCCCCONCCCON/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s16;s13;s19;d20;s20;s22;s23;d24;s25;d23s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₈H₂₂N₄O₅
All Atoms:	27
Heavy Atoms:	27
Chiral Atoms:	0

ZAP Information [?]

Total:	5.20021
Area:	597.917
Solvation:	-9.74771
Coulombic:	-52.2607

Bond Count [?]

All:	28
Single:	20
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	374.391
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.21
LogP (Chemaxon):	3.43

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