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Chemical ID: 6004805

Cc1cc(no1)NC(=O)CN(C2CCCCC2)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6004805

Name [?]:

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

SMILES [?]:

Cc1cc(no1)NC(=O)CN(C2CCCCC2)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C19H22N4O5/c1-13-11-17(21-28-13)20-18(24)12-22(15-5-3-2-4-6-15)19(25)14-7-9-16(10-8-14)23(26)27/h7-11,15H,2-6,12H2,1H3,(H,20,21,24)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,13,17,21,25,22,24,3,10,2,20,12,23,4,8,18,7,5,11,26,9,19,27,28,6/E:(3,4)(5,6)(7,8)(9,10)(26,27)/CRV:23.5/rA:28nCCCCNONCOCNCCCCCCCOCCCCCCN+OO-/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s12s16;s11;d18;s18;s20;d21;s22;d23;d20s24;s23;d26;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₉H₂₂N₄O₅
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	0

ZAP Information [?]

Total:	4.85092
Area:	604.286
Solvation:	-10.2562
Coulombic:	-51.8278

Bond Count [?]

All:	30
Single:	22
Double:	8
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	386.402
H-Bond Donors:	1
H-Bond Acceptors:	7
XLogP:	3.19
LogP (Chemaxon):	3.03

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