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Chemical ID: 6003992

COc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

6003992

Name [?]:

N-(2-furylmethyl)-N-[(4-methoxyphenyl)carbamoylmethylcarbamoylmethyl]-3-nitro-benzamide

SMILES [?]:

COc1ccc(cc1)NC(=O)CNC(=O)CN(Cc2ccco2)C(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H22N4O7/c1-33-19-9-7-17(8-10-19)25-21(28)13-24-22(29)15-26(14-20-6-3-11-34-20)23(30)16-4-2-5-18(12-16)27(31)32/h2-12H,13-15H2,1H3,(H,24,29)(H,25,28)

InChi Info:

AuxInfo=1/1/N:1,28,21,27,29,20,5,7,4,8,22,31,12,18,16,26,6,30,3,19,10,14,24,13,9,17,32,11,15,25,33,34,2,23/E:(7,8)(9,10)(31,32)/CRV:27.5/rA:34nCOCCCCCCNCOCNCOCNCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s10;s12;s13;d14;s14;s16;s17;s18;d19;s20;d21;s19s22;s17;d24;s24;s26;d27;s28;d29;d26s30;s30;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₂N₄O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	5.80658
Area:	717.491
Solvation:	-12.1307
Coulombic:	-82.4874

Bond Count [?]

All:	36
Single:	24
Double:	12
Rotors:	13
Chiral:	0
Rigid Segments:	10

Chemical Properties

Molecular Weight:	466.444
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	1.57
LogP (Chemaxon):	1.62

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