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Chemical ID: 5909178

COCCN(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5909178

Name [?]:

N-[(2-furylmethyl-phenethyl-carbamoyl)methyl]-N-(2-methoxyethyl)-4-nitro-benzamide

SMILES [?]:

COCCN(CC(=O)N(CCc1ccccc1)Cc2ccco2)C(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H27N3O6/c1-33-17-15-27(25(30)21-9-11-22(12-10-21)28(31)32)19-24(29)26(18-23-8-5-16-34-23)14-13-20-6-3-2-4-7-20/h2-12,16H,13-15,17-19H2,1H3

InChi Info:

AuxInfo=1/0/N:1,15,14,16,21,13,17,20,27,31,28,30,11,10,4,22,3,18,6,12,26,29,19,7,24,9,5,32,8,25,33,34,2,23/E:(3,4)(6,7)(9,10)(11,12)(31,32)/CRV:28.5/rA:34nCOCCNCCONCCCCCCCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;s12;d13;s14;d15;d12s16;s9;s18;d19;s20;d21;s19s22;s5;d24;s24;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₇N₃O₆
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.78332
Area:	711.367
Solvation:	-12.0008
Coulombic:	-59.7449

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	14
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	465.499
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.74
LogP (Chemaxon):	2.9

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