ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6649957

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)OC

Chemical ID:

6649957

Name [?]:

[4-[(3-methoxybenzoyl)aminoiminomethyl]phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2)C=NNC(=O)c3cccc(c3)OC

InChi [?]:

InChI=1/C23H20N2O4/c1-16-6-10-18(11-7-16)23(27)29-20-12-8-17(9-13-20)15-24-25-22(26)19-4-3-5-21(14-19)28-2/h3-15H,1-2H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,29,24,23,25,3,7,13,15,4,6,12,16,27,17,2,14,5,22,11,26,20,8,18,19,21,9,28,10/E:(6,7)(8,9)(10,11)(12,13)/rA:29nCCCCCCCCOOCCCCCCCNNCOCCCCCCOC/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₄
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	0

ZAP Information [?]

Total:	10.634
Area:	633.009
Solvation:	-5.19126
Coulombic:	-47.7894

Bond Count [?]

All:	31
Single:	19
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	388.416
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	5.85
LogP (Chemaxon):	4.69

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