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Chemical ID: 7394934

CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCCO)c4cc(cc(c4O)C)C

Chemical ID:

7394934

Name [?]:

8-(4-ethoxyphenyl)-2-(2-hydroxy-3,5-dimethyl-phenyl)-7-(3-hydroxypropyl)-3,4,7-triazabicyclo[3.3.0]octa-2,9-dien-6-one

SMILES [?]:

CCOc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCCO)c4cc(cc(c4O)C)C

InChi [?]:

InChI=1/C24H27N3O4/c1-4-31-17-8-6-16(7-9-17)22-19-20(18-13-14(2)12-15(3)23(18)29)25-26-21(19)24(30)27(22)10-5-11-28/h6-9,12-13,22,28-29H,4-5,10-11H2,1-3H3,(H,25,26)

InChi Info:

AuxInfo=1/1/N:1,31,30,2,20,6,8,5,9,19,21,26,24,25,27,7,4,23,11,12,15,10,28,16,13,14,18,22,29,17,3/E:(6,7)(8,9)/rA:31cCCOCCCCCCCCCNNCCONCCCOCCCCCCOCC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s7;s10;s11;d12;s13;d11s14;s15;d16;s10s16;s18;s19;s20;s21;s12;s23;d24;s25;d26;d23s27;s28;s27;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₄
All Atoms:	58
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	9.51196
Area:	636.602
Solvation:	-6.40308
Coulombic:	-67.3988

Bond Count [?]

All:	34
Single:	25
Double:	9
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	421.489
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	3.64
LogP (Chemaxon):	3.29

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