ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6624799

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)CNC(=O)c3cc(c(c(c3)OC)OC)OC

Chemical ID:

6624799

Name [?]:

[4-[[2-(3,4,5-trimethoxybenzoyl)aminoacetyl]aminoiminomethyl]phenyl] 2-methylbenzoate

SMILES [?]:

Cc1ccccc1C(=O)Oc2ccc(cc2)C=NNC(=O)CNC(=O)c3cc(c(c(c3)OC)OC)OC

InChi [?]:

InChI=1/C27H27N3O7/c1-17-7-5-6-8-21(17)27(33)37-20-11-9-18(10-12-20)15-29-30-24(31)16-28-26(32)19-13-22(34-2)25(36-4)23(14-19)35-3/h5-15H,16H2,1-4H3,(H,28,32)(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,33,37,35,4,5,3,6,13,15,12,16,31,27,17,22,2,14,26,11,7,30,28,20,29,24,8,23,18,19,21,25,9,32,36,34,10/E:(2,3)(9,10)(11,12)(13,14)(22,23)(34,35)/rA:37nCCCCCCCCOOCCCCCCCNNCOCNCOCCCCCCOCOCOC/rB:s1;s2;d3;s4;d5;d2s6;s7;d8;s8;s10;s11;d12;s13;d14;d11s15;s14;w17;s18;s19;d20;s20;s22;s23;d24;s24;s26;d27;s28;d29;d26s30;s30;s32;s29;s34;s28;s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₇
All Atoms:	37
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	10.2391
Area:	779.815
Solvation:	-9.25633
Coulombic:	-81.3899

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	13
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	505.519
H-Bond Donors:	2
H-Bond Acceptors:	10
XLogP:	4.45
LogP (Chemaxon):	3.11

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