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Chemical ID: 7020819

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-]

Chemical ID:

7020819

Name [?]:

[2-methoxy-4-[4-(3-nitrobenzoyl)aminobutanoylaminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCNC(=O)c3cccc(c3)[N+](=O)[O-]

InChi [?]:

InChI=1/C26H24N4O7/c1-36-23-15-18(12-13-22(23)37-26(33)19-7-3-2-4-8-19)17-28-29-24(31)11-6-14-27-25(32)20-9-5-10-21(16-20)30(34)35/h2-5,7-10,12-13,15-17H,6,11,14H2,1H3,(H,27,32)(H,29,31)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,31,24,13,17,30,32,23,6,7,25,4,34,18,5,12,29,33,8,3,21,27,10,26,19,20,35,22,28,11,36,37,2,9/E:(3,4)(7,8)(34,35)/CRV:30.5/rA:37nCOCCCCCCOCOCCCCCCCNNCOCCCNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;s26;d27;s27;s29;d30;s31;d32;d29s33;s33;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₄N₄O₇
All Atoms:	61
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	7.60275
Area:	814.277
Solvation:	-12.7542
Coulombic:	-77.9381

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	14
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	504.492
H-Bond Donors:	2
H-Bond Acceptors:	11
XLogP:	4.6
LogP (Chemaxon):	3.53

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