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Chemical ID: 6629618

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-]

Chemical ID:

6629618

Name [?]:

[2-methoxy-4-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 4-ethoxybenzoate

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C26H25N3O8/c1-4-35-20-12-10-19(11-13-20)26(31)37-23-14-9-18(15-24(23)34-3)16-27-28-25(30)17(2)36-22-8-6-5-7-21(22)29(32)33/h5-17H,4H2,1-3H3,(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,27,20,2,32,31,33,30,15,6,8,5,9,14,17,21,26,16,7,4,34,29,13,18,24,10,22,23,35,25,11,36,37,19,3,28,12/E:(10,11)(12,13)(32,33)/CRV:29.5/rA:37cCCOCCCCCCCOOCCCCCCOCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s16;w21;s22;s23;d24;s24;s26;s26;s28;s29;d30;s31;d32;d29s33;s34;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₅N₃O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	1

ZAP Information [?]

Total:	2.40569
Area:	761.68
Solvation:	-16.6363
Coulombic:	-69.5225

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	507.492
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.46
LogP (Chemaxon):	4.57

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