ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6627556

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

Chemical ID:

6627556

Name [?]:

[2-ethoxy-4-[(4-nitrobenzoyl)aminoiminomethyl]phenyl] 4-chlorobenzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccc(cc2)Cl)C=NNC(=O)c3ccc(cc3)[N+](=O)[O-]

InChi [?]:

InChI=1/C23H18ClN3O6/c1-2-32-21-13-15(3-12-20(21)33-23(29)17-4-8-18(24)9-5-17)14-25-26-22(28)16-6-10-19(11-7-16)27(30)31/h3-14H,2H2,1H3,(H,26,28)

InChi Info:

AuxInfo=1/1/N:1,2,7,14,18,26,30,15,17,27,29,8,5,20,6,25,13,16,28,9,4,23,11,19,21,22,31,24,12,32,33,3,10/E:(4,5)(6,7)(8,9)(10,11)(30,31)/CRV:27.5/rA:33nCCOCCCCCCOCOCCCCCCClCNNCOCCCCCCN+OO-/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s16;s6;w20;s21;s22;d23;s23;s25;d26;s27;d28;d25s29;s28;d31;s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₁₈ClN₃O₆
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	6.81477
Area:	711.549
Solvation:	-10.974
Coulombic:	-58.8211

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:	5.96
LogP (Chemaxon):	5.03

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