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Chemical ID: 7021372

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

7021372

Name [?]:

[4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 3,4,5-trimethoxybenzoate

SMILES [?]:

COc1cc(cc(c1OC)OC)C(=O)Oc2ccc(cc2)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O8/c1-32-20-12-17(13-21(33-2)22(20)34-3)24(29)35-19-10-4-15(5-11-19)14-25-26-23(28)16-6-8-18(9-7-16)27(30)31/h4-14H,1-3H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,12,10,18,20,28,32,29,31,17,21,4,6,22,19,27,5,30,16,3,7,8,25,13,23,24,33,26,14,34,35,2,11,9,15/E:(1,2)(4,5)(6,7)(8,9)(10,11)(12,13)(20,21)(30,31)(32,33)/CRV:27.5/rA:35nCOCCCCCCOCOCCOOCCCCCCCNNCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s7;s11;s5;d13;s13;s15;s16;d17;s18;d19;d16s20;s19;w22;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s30;d33;s33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₈
All Atoms:	56
Heavy Atoms:	35
Chiral Atoms:	0

ZAP Information [?]

Total:	4.32181
Area:	752.346
Solvation:	-14.4868
Coulombic:	-70.3729

Bond Count [?]

All:	37
Single:	24
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	10

Chemical Properties

Molecular Weight:	479.439
H-Bond Donors:	1
H-Bond Acceptors:	11
XLogP:	4.61
LogP (Chemaxon):	3.67

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