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Chemical ID: 7021105

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7021105

Name [?]:

[2-ethoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4-dimethoxybenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(c(c2)OC)OC)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H23N3O8/c1-4-35-23-13-16(15-26-27-24(29)17-6-9-19(10-7-17)28(31)32)5-11-21(23)36-25(30)18-8-12-20(33-2)22(14-18)34-3/h5-15H,4H2,1-3H3,(H,27,29)

InChi Info:

AuxInfo=1/1/N:1,22,20,2,7,29,33,14,30,32,8,15,5,18,23,6,28,13,31,16,9,17,4,26,11,24,25,34,27,12,35,36,21,19,3,10/E:(6,7)(9,10)(31,32)/CRV:28.5/rA:36nCCOCCCCCCOCOCCCCCCOCOCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s17;s19;s16;s21;s6;w23;s24;s25;d26;s26;s28;d29;s30;d31;d28s32;s31;d34;s34;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₃N₃O₈
All Atoms:	59
Heavy Atoms:	36
Chiral Atoms:	0

ZAP Information [?]

Total:	4.6106
Area:	777.865
Solvation:	-14.836
Coulombic:	-70.5907

Bond Count [?]

All:	38
Single:	25
Double:	13
Rotors:	12
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	493.466
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.9
LogP (Chemaxon):	4.01

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