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Chemical ID: 6650291

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3ccccc3[N+](=O)[O-]

Chemical ID:

6650291

Name [?]:

[4-[2-(2-nitrophenoxy)propanoylaminoiminomethyl]phenyl] 3-chlorobenzoate

SMILES [?]:

CC(C(=O)NN=Cc1ccc(cc1)OC(=O)c2cccc(c2)Cl)Oc3ccccc3[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18ClN3O6/c1-15(32-21-8-3-2-7-20(21)27(30)31)22(28)26-25-14-16-9-11-19(12-10-16)33-23(29)17-5-4-6-18(24)13-17/h2-15H,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,28,27,19,18,20,29,26,9,13,10,12,22,7,2,8,17,21,11,30,25,3,15,23,6,5,31,4,16,32,33,24,14/E:(9,10)(11,12)(30,31)/CRV:27.5/rA:33cCCCONNCCCCCCCOCOCCCCCCClOCCCCCCN+OO-/rB:s1;s2;d3;s3;s5;w6;s7;s8;d9;s10;d11;d8s12;s11;s14;d15;s15;s17;d18;s19;d20;d17s21;s21;s2;s24;s25;d26;s27;d28;d25s29;s30;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	3.52986
Area:	711.468
Solvation:	-14.2568
Coulombic:	-55.8458

Bond Count [?]

All:	35
Single:	22
Double:	13
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	467.858
H-Bond Donors:	1
H-Bond Acceptors:	9
XLogP:	6.09
LogP (Chemaxon):	5.25

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