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Chemical ID: 6645623

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6645623

Name [?]:

[2-methoxy-4-[2-(4-nitrophenoxy)propanoylaminoiminomethyl]phenyl] benzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(c(c1)OC)OC(=O)c2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C24H21N3O7/c1-16(33-20-11-9-19(10-12-20)27(30)31)23(28)26-25-15-17-8-13-21(22(14-17)32-2)34-24(29)18-6-4-3-5-7-18/h3-16H,1-2H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,15,22,21,23,20,24,9,28,30,27,31,10,13,7,2,8,19,29,26,11,12,3,17,6,5,32,4,18,33,34,14,25,16/E:(4,5)(6,7)(9,10)(11,12)(30,31)/CRV:27.5/rA:34cCCCONNCCCCCCCOCOCOCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s12;s14;s11;s16;d17;s17;s19;d20;s21;d22;d19s23;s2;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁N₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	1

ZAP Information [?]

Total:	5.25799
Area:	725.231
Solvation:	-12.8728
Coulombic:	-65.1186

Bond Count [?]

All:	36
Single:	23
Double:	13
Rotors:	11
Chiral:	1
Rigid Segments:	9

Chemical Properties

Molecular Weight:	463.44
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.12
LogP (Chemaxon):	4.48

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value