ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6624737

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

Chemical ID:

6624737

Name [?]:

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

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)COc3ccccc3[N+](=O)[O-]

InChi [?]:

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

InChi Info:

AuxInfo=1/1/N:1,29,28,30,27,6,13,17,14,16,7,4,19,24,5,12,15,31,26,8,3,22,10,18,20,21,32,23,11,33,34,2,25,9/E:(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;s31;d32;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

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

ZAP Information [?]

Total:	2.46131
Area:	727.821
Solvation:	-15.7342
Coulombic:	-62.285

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

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