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Chemical ID: 6629585

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6629585

Name [?]:

[2-ethoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-propoxybenzoate

SMILES [?]:

CCCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H25N3O7/c1-3-15-35-22-12-8-20(9-13-22)26(31)36-23-14-5-18(16-24(23)34-4-2)17-27-28-25(30)19-6-10-21(11-7-19)29(32)33/h5-14,16-17H,3-4,15H2,1-2H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,22,2,21,16,29,33,7,9,30,32,6,10,15,3,18,23,17,28,8,31,5,14,19,26,11,24,25,34,27,12,35,36,20,4,13/E:(6,7)(8,9)(10,11)(12,13)(32,33)/CRV:29.5/rA:36nCCCOCCCCCCCOOCCCCCCOCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;s5;d6;s7;d8;d5s9;s8;d11;s11;s13;s14;d15;s16;d17;d14s18;s19;s20;s21;s17;w23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₇
All Atoms:	36
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	7.15325
Area:	773.368
Solvation:	-12.181
Coulombic:	-65.6673

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	491.493
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	6.03
LogP (Chemaxon):	5.07

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