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Chemical ID: 7382121

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC

Chemical ID:

7382121

Name [?]:

8-(3,4-dimethoxyphenyl)-2-(2-hydroxyphenyl)-7-(3-methoxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

COCCCN1C(c2c(n[nH]c2C1=O)c3ccccc3O)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C23H25N3O5/c1-29-12-6-11-26-22(14-9-10-17(30-2)18(13-14)31-3)19-20(24-25-21(19)23(26)28)15-7-4-5-8-16(15)27/h4-5,7-10,13,22,27H,6,11-12H2,1-3H3,(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,31,29,17,18,4,16,19,23,24,5,3,27,22,15,20,25,26,8,9,12,7,13,10,11,6,21,14,2,30,28/rA:31cCOCCCNCCCNNCCOCCCCCCOCCCCCCOCOC/rB:s1;s2;s3;s4;s5;s6;s7;s8;d9;s10;d8s11;s6s12;d13;s9;s15;d16;s17;d18;d15s19;s20;s7;s22;d23;s24;d25;d22s26;s26;s28;s25;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₅
All Atoms:	56
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	6.27213
Area:	610.619
Solvation:	-8.99334
Coulombic:	-64.6478

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	8
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	423.462
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.71
LogP (Chemaxon):	2.04

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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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