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Chemical ID: 6014822

CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccc(o3)C)C(=O)c4ccc(cc4)[N+](=O)[O-]

Chemical ID:

6014822

Name [?]:

N-[[benzo[1,3]dioxol-5-ylmethyl-[(5-methyl-2-furyl)methyl]carbamoyl]methyl]-4-nitro-N-propyl-benzamide

SMILES [?]:

CCCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc3ccc(o3)C)C(=O)c4ccc(cc4)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H27N3O7/c1-3-12-27(26(31)20-6-8-21(9-7-20)29(32)33)16-25(30)28(15-22-10-4-18(2)36-22)14-19-5-11-23-24(13-19)35-17-34-23/h4-11,13H,3,12,14-17H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,25,2,22,11,29,33,30,32,21,12,3,15,9,19,5,17,23,10,28,31,20,13,14,6,26,4,8,34,7,27,35,36,18,16,24/E:(6,7)(8,9)(32,33)/CRV:29.5/rA:36nCCCNCCONCCCCCCCOCOCCCCCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s6;s8;s9;s10;d11;s12;d13;d10s14;s14;s16;s13s17;s8;s19;d20;s21;d22;s20s23;s23;s4;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	6.22777
Area:	697.369
Solvation:	-11.2065
Coulombic:	-68.3928

Bond Count [?]

All:	39
Single:	28
Double:	11
Rotors:	12
Chiral:	0
Rigid Segments:	9

Chemical Properties

Molecular Weight:	493.509
H-Bond Donors:	0
H-Bond Acceptors:	9
XLogP:	3.54
LogP (Chemaxon):	3.33

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