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Chemical ID: 6645670

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6645670

Name [?]:

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

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2ccccc2)Oc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H19N3O6/c1-16(31-20-13-9-19(10-14-20)26(29)30)22(27)25-24-15-17-7-11-21(12-8-17)32-23(28)18-5-3-2-4-6-18/h2-16H,1H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,20,19,21,18,22,9,13,26,28,10,12,25,29,7,2,8,17,27,24,11,3,15,6,5,30,4,16,31,32,23,14/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(29,30)/CRV:26.5/rA:32cCCCONNCCCCCCCOCOCCCCCCOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s2;s23;s24;d25;s26;d27;d24s28;s27;d30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₉N₃O₆
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	1

ZAP Information [?]

Total:	5.82077
Area:	693.757
Solvation:	-11.5231
Coulombic:	-58.1345

Bond Count [?]

All:	34
Single:	21
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	433.414
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	5.47
LogP (Chemaxon):	4.74

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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