ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7021075

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCCCNC(=O)c3ccccc3

Chemical ID:

7021075

Name [?]:

[4-(6-benzamidohexanoylaminoiminomethyl)-2-ethoxy-phenyl] benzoate

SMILES [?]:

CCOc1cc(ccc1OC(=O)c2ccccc2)C=NNC(=O)CCCCCNC(=O)c3ccccc3

InChi [?]:

InChI=1/C29H31N3O5/c1-2-36-26-20-22(17-18-25(26)37-29(35)24-14-8-4-9-15-24)21-31-32-27(33)16-10-5-11-19-30-28(34)23-12-6-3-7-13-23/h3-4,6-9,12-15,17-18,20-21H,2,5,10-11,16,19H2,1H3,(H,30,34)(H,32,33)

InChi Info:

AuxInfo=1/1/N:1,2,35,16,26,34,36,15,17,25,27,33,37,14,18,24,7,8,28,5,19,6,32,13,9,4,22,30,11,29,20,21,23,31,12,3,10/E:(6,7)(8,9)(12,13)(14,15)/rA:37nCCOCCCCCCOCOCCCCCCCNNCOCCCCCNCOCCCCCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;s10;d11;s11;s13;d14;s15;d16;d13s17;s6;w19;s20;s21;d22;s22;s24;s25;s26;s27;s28;s29;d30;s30;s32;d33;s34;d35;d32s36;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₉H₃₁N₃O₅
All Atoms:	68
Heavy Atoms:	37
Chiral Atoms:	0

ZAP Information [?]

Total:	14.2364
Area:	841.147
Solvation:	-6.7923
Coulombic:	-69.4884

Bond Count [?]

All:	39
Single:	26
Double:	13
Rotors:	16
Chiral:	1
Rigid Segments:	11

Chemical Properties

Molecular Weight:	501.574
H-Bond Donors:	2
H-Bond Acceptors:	8
XLogP:	5.97
LogP (Chemaxon):	4.71

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