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Chemical ID: 6005215

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC2CCCCC2)CC(=O)Nc3cc(on3)C

Chemical ID:

6005215

Name [?]:

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

SMILES [?]:

Cc1ccc(cc1[N+](=O)[O-])C(=O)N(CC2CCCCC2)CC(=O)Nc3cc(on3)C

InChi [?]:

InChI=1/C21H26N4O5/c1-14-8-9-17(11-18(14)25(28)29)21(27)24(12-16-6-4-3-5-7-16)13-20(26)22-19-10-15(2)30-23-19/h8-11,16H,3-7,12-13H2,1-2H3,(H,22,23,26)

InChi Info:

AuxInfo=1/1/N:1,30,18,17,19,16,20,3,4,26,6,14,21,2,27,15,5,7,25,22,11,24,29,13,8,23,12,9,10,28/E:(4,5)(6,7)(28,29)/CRV:25.5/rA:30nCCCCCCCN+OO-CONCCCCCCCCCONCCCONC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s5;d11;s11;s13;s14;s15;s16;s17;s18;s15s19;s13;s21;d22;s22;s24;s25;d26;s27;d25s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₆N₄O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	6.49301
Area:	636.796
Solvation:	-9.42688
Coulombic:	-52.9154

Bond Count [?]

All:	32
Single:	24
Double:	8
Rotors:	9
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	414.455
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	4.03
LogP (Chemaxon):	3.81

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

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