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Chemical ID: 6016789

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccco3)C(=O)c4cccc(c4)[N+](=O)[O-]

Chemical ID:

6016789

Name [?]:

N-[(benzo[1,3]dioxol-5-ylmethyl-(2-furylmethyl)carbamoyl)methyl]-N-(2-methoxyethyl)-3-nitro-benzamide

SMILES [?]:

COCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccco3)C(=O)c4cccc(c4)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H25N3O8/c1-33-11-9-26(25(30)19-4-2-5-20(13-19)28(31)32)16-24(29)27(15-21-6-3-10-34-21)14-18-7-8-22-23(12-18)36-17-35-22/h2-8,10,12-13H,9,11,14-17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,23,29,31,22,12,13,4,24,3,16,33,10,20,6,18,11,28,32,21,14,15,7,26,5,9,34,8,27,35,36,2,25,19,17/E:(31,32)/CRV:28.5/rA:36nCOCCNCCONCCCCCCCOCOCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;s6;d7;s7;s9;s10;s11;d12;s13;d14;d11s15;s15;s17;s14s18;s9;s20;d21;s22;d23;s21s24;s5;d26;s26;s28;d29;s30;d31;d28s32;s32;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₅N₃O₈
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	4.16316
Area:	703.895
Solvation:	-13.4342
Coulombic:	-74.2781

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	13
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	495.481
H-Bond Donors:	0
H-Bond Acceptors:	10
XLogP:	2.34
LogP (Chemaxon):	2.34

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

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Chemical Mix	Source	External ID	Descriptor	Value