ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 5783879

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNc3cccc4c3cccc4

Chemical ID:

5783879

Name [?]:

[2-methoxy-4-[[2-(1-naphthylamino)acetyl]aminoiminomethyl]phenyl] benzoate

SMILES [?]:

COc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CNc3cccc4c3cccc4

InChi [?]:

InChI=1/C27H23N3O4/c1-33-25-16-19(14-15-24(25)34-27(32)21-9-3-2-4-10-21)17-29-30-26(31)18-28-23-13-7-11-20-8-5-6-12-22(20)23/h2-17,28H,18H2,1H3,(H,30,31)

InChi Info:

AuxInfo=1/1/N:1,15,14,16,33,32,27,34,13,17,28,31,26,6,7,4,18,23,5,29,12,30,25,8,3,21,10,24,19,20,22,11,2,9/E:(3,4)(9,10)/rA:34nCOCCCCCCOCOCCCCCCCNNCOCNCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;d10;s10;s12;d13;s14;d15;d12s16;s5;w18;s19;s20;d21;s21;s23;s24;s25;d26;s27;d28;d25s29;s30;d31;s32;s29d33;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₃N₃O₄
All Atoms:	34
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	11.6983
Area:	716.136
Solvation:	-6.20506
Coulombic:	-60.1158

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	10
Chiral:	1
Rigid Segments:	8

Chemical Properties

Molecular Weight:	453.489
H-Bond Donors:	2
H-Bond Acceptors:	7
XLogP:	5.82
LogP (Chemaxon):	4.82

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