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Chemical ID: 6621275

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6621275

Name [?]:

[2-methoxy-4-[[2-(4-nitrophenoxy)acetyl]aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18ClN3O7/c1-32-21-12-15(2-11-20(21)34-23(29)16-3-5-17(24)6-4-16)13-25-26-22(28)14-33-19-9-7-18(8-10-19)27(30)31/h2-13H,14H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,6,13,17,14,16,28,30,27,31,7,4,19,24,5,12,15,29,26,8,3,22,10,18,20,21,32,23,11,33,34,2,25,9/E:(3,4)(5,6)(7,8)(9,10)(30,31)/CRV:27.5/rA:34nCOCCCCCCOCOCCCCCCClCNNCOCOCCCCCCN+OO-/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s15;s5;w19;s20;s21;d22;s22;s24;s25;s26;d27;s28;d29;d26s30;s29;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₇
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	4.92502
Area:	741.906
Solvation:	-13.6226
Coulombic:	-63.5835

Bond Count [?]

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

Chemical Properties

Molecular Weight:	483.858
H-Bond Donors:	1
H-Bond Acceptors:	10
XLogP:	5.22
LogP (Chemaxon):	4.46

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