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Chemical ID: 7020730

COc1cc(ccc1OC(=O)c2cccc(c2)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)c3ccccc3

Chemical ID:

7020730

Name [?]:

[4-(4-benzamidobutanoylaminoiminomethyl)-2-methoxy-phenyl] 3-nitrobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2cccc(c2)[N+](=O)[O-])C=NNC(=O)CCCNC(=O)c3ccccc3

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,35,34,36,14,27,33,37,13,15,26,6,7,28,4,17,21,5,32,12,16,8,3,24,30,10,29,22,23,18,25,31,11,19,20,2,9/E:(3,4)(7,8)(34,35)/CRV:30.5/rA:37nCOCCCCCCOCOCCCCCCN+OO-CNNCOCCCNCOCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s16;d18;s18;s5;w21;s22;s23;d24;s24;s26;s27;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	7.88417
Area:	817.008
Solvation:	-12.541
Coulombic:	-77.9392

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