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Chemical ID: 4128282

CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccc(cc3)OC)Oc4ccccc4[N+](=O)[O-]

Chemical ID:

4128282

Name [?]:

[1-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]-2-naphthyl] 4-methoxybenzoate

SMILES [?]:

CC(C(=O)NN=Cc1c2ccccc2ccc1OC(=O)c3ccc(cc3)OC)Oc4ccccc4[N+](=O)[O-]

InChi [?]:

InChI=1/C28H23N3O7/c1-18(37-26-10-6-5-9-24(26)31(34)35)27(32)30-29-17-23-22-8-4-3-7-19(22)13-16-25(23)38-28(33)20-11-14-21(36-2)15-12-20/h3-18H,1-2H3,(H,30,32)

InChi Info:

AuxInfo=1/1/N:1,28,12,11,33,32,13,10,34,31,22,26,15,23,25,16,7,2,14,21,24,9,8,35,17,30,3,19,6,5,36,4,20,37,38,27,29,18/E:(11,12)(14,15)(34,35)/CRV:31.5/rA:38cCCCONNCCCCCCCCCCCOCOCCCCCCOCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;s9;d10;s11;d12;d9s13;s14;d15;d8s16;s17;s18;d19;s19;s21;d22;s23;d24;d21s25;s24;s27;s2;s29;s30;d31;s32;d33;d30s34;s35;d36;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₈H₂₃N₃O₇
All Atoms:	38
Heavy Atoms:	38
Chiral Atoms:	1

ZAP Information [?]

Total:	3.16406
Area:	735.793
Solvation:	-15.2308
Coulombic:	-63.3274

Bond Count [?]

All:	41
Single:	26
Double:	15
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	513.498
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	6.65
LogP (Chemaxon):	5.49

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