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Chemical ID: 6629553

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-]

Chemical ID:

6629553

Name [?]:

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

SMILES [?]:

CCOc1ccc(cc1)C(=O)Oc2ccc(cc2OCC)C=NNC(=O)C(C)Oc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C27H27N3O8/c1-4-35-21-13-11-20(12-14-21)27(32)38-24-15-10-19(16-25(24)36-5-2)17-28-29-26(31)18(3)37-23-9-7-6-8-22(23)30(33)34/h6-18H,4-5H2,1-3H3,(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,21,28,2,20,33,32,34,31,15,6,8,5,9,14,17,22,27,16,7,4,35,30,13,18,25,10,23,24,36,26,11,37,38,3,19,29,12/E:(11,12)(13,14)(33,34)/CRV:30.5/rA:38cCCOCCCCCCCOOCCCCCCOCCCNNCOCCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;d10;s10;s12;s13;d14;s15;d16;d13s17;s18;s19;s20;s16;w22;s23;s24;d25;s25;s27;s27;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₈
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	3.19662
Area:	788.94
Solvation:	-16.5269
Coulombic:	-69.7923

Bond Count [?]

All:	40
Single:	27
Double:	13
Rotors:	14
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	521.519
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	5.88
LogP (Chemaxon):	4.92

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