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Chemical ID: 5790676

COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

5790676

Name [?]:

[4-[[2-(3,4-dimethoxybenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 4-nitrobenzoate

SMILES [?]:

COc1ccc(cc1OC)C(=O)NCC(=O)NN=Cc2ccc(cc2)OC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C25H22N4O8/c1-35-21-12-7-18(13-22(21)36-2)24(31)26-15-23(30)28-27-14-16-3-10-20(11-4-16)37-25(32)17-5-8-19(9-6-17)29(33)34/h3-14H,15H2,1-2H3,(H,26,31)(H,28,30)

InChi Info:

AuxInfo=1/1/N:1,10,21,25,30,34,5,31,33,22,24,4,7,19,14,20,29,6,32,23,3,8,15,11,27,13,18,17,35,16,12,28,36,37,2,9,26/E:(3,4)(5,6)(8,9)(10,11)(33,34)/CRV:29.5/rA:37nCOCCCCCCOCCONCCONNCCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s6;d11;s11;s13;s14;d15;s15;s17;w18;s19;s20;d21;s22;d23;d20s24;s23;s26;d27;s27;s29;d30;s31;d32;d29s33;s32;d35;s35;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₅H₂₂N₄O₈
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	5.64612
Area:	788.298
Solvation:	-14.0613
Coulombic:	-84.1113

Bond Count [?]

All:	39
Single:	25
Double:	14
Rotors:	13
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	506.464
H-Bond Donors:	2
H-Bond Acceptors:	12
XLogP:	4.0
LogP (Chemaxon):	2.84

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