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Chemical ID: 4578015

COc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)C6CCCC6

Chemical ID:

4578015

Name [?]:

None

SMILES [?]:

COc1ccc(cc1)C2c3c(c4ccccc4[nH]3)CC5N2C(=O)CN(C5=O)C6CCCC6

InChi [?]:

InChI=1/C26H27N3O3/c1-32-18-12-10-16(11-13-18)25-24-20(19-8-4-5-9-21(19)27-24)14-22-26(31)28(15-23(30)29(22)25)17-6-2-3-7-17/h4-5,8-13,17,22,25,27H,2-3,6-7,14-15H2,1H3

InChi Info:

AuxInfo=1/0/N:1,30,31,14,15,29,32,13,16,5,7,4,8,19,24,6,28,3,12,11,17,20,22,10,9,26,18,25,21,23,27,2/E:(2,3)(6,7)(10,11)(12,13)/rA:32cCOCCCCCCCCCCCCCCCNCCNCOCNCOCCCCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;d10;s11;s12;d13;s14;d15;d12s16;s10s17;s11;s19;s9s20;s21;d22;s22;s24;s20s25;d26;s25;s28;s29;s30;s28s31;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₆H₂₇N₃O₃
All Atoms:	32
Heavy Atoms:	32
Chiral Atoms:	2

ZAP Information [?]

Total:	10.6941
Area:	618.205
Solvation:	-4.761
Coulombic:	-52.8946

Bond Count [?]

All:	37
Single:	28
Double:	9
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	429.511
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.12
LogP (Chemaxon):	3.24

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