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Chemical ID: 7382158

CCc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCCO)c4cc(cc(c4O)C)C

Chemical ID:

7382158

Name [?]:

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

SMILES [?]:

CCc1ccc(cc1)C2c3c(n[nH]c3C(=O)N2CCCO)c4cc(cc(c4O)C)C

InChi [?]:

InChI=1/C24H27N3O3/c1-4-16-6-8-17(9-7-16)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:1,30,29,2,19,4,8,5,7,18,20,25,23,24,26,3,6,22,10,11,14,9,27,15,12,13,17,21,28,16/E:(6,7)(8,9)/rA:30cCCCCCCCCCCCNNCCONCCCOCCCCCCOCC/rB:s1;s2;s3;d4;s5;d6;d3s7;s6;s9;s10;d11;s12;d10s13;s14;d15;s9s15;s17;s18;s19;s20;s11;s22;d23;s24;d25;d22s26;s27;s26;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₇N₃O₃
All Atoms:	57
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	10.5625
Area:	621.631
Solvation:	-4.97828
Coulombic:	-61.2894

Bond Count [?]

All:	33
Single:	24
Double:	9
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	405.49
H-Bond Donors:	2
H-Bond Acceptors:	4
XLogP:	4.2
LogP (Chemaxon):	4.07

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