ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6621285

Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccccc3O

Chemical ID:

6621285

Name [?]:

[4-[(2-hydroxybenzoyl)aminoiminomethyl]-2-methoxy-phenyl] 4-methylbenzoate

SMILES [?]:

Cc1ccc(cc1)C(=O)Oc2ccc(cc2OC)C=NNC(=O)c3ccccc3O

InChi [?]:

InChI=1/C23H20N2O5/c1-15-7-10-17(11-8-15)23(28)30-20-12-9-16(13-21(20)29-2)14-24-25-22(27)18-5-3-4-6-19(18)26/h3-14,26H,1-2H3,(H,25,27)

InChi Info:

AuxInfo=1/1/N:1,18,26,27,25,28,3,7,13,4,6,12,15,19,2,14,5,24,29,11,16,22,8,20,21,30,23,9,17,10/E:(7,8)(10,11)/rA:30nCCCCCCCCOOCCCCCCOCCNNCOCCCCCCO/rB:s1;s2;d3;s4;d5;d2s6;s5;d8;s8;s10;s11;d12;s13;d14;d11s15;s16;s17;s14;w19;s20;s21;d22;s22;s24;d25;s26;d27;d24s28;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₅
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	0

ZAP Information [?]

Total:	9.53069
Area:	634.997
Solvation:	-6.34425
Coulombic:	-63.3622

Bond Count [?]

All:	32
Single:	20
Double:	12
Rotors:	8
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	404.415
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.6
LogP (Chemaxon):	5.05

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