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Chemical ID: 7369742

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)c5ccc(c(c5)O)O

Chemical ID:

7369742

Name [?]:

2-[[4-cyclohexyl-5-(1-naphthylmethyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(3,4-dihydroxyphenyl)-ethanone

SMILES [?]:

c1ccc2c(c1)cccc2Cc3nnc(n3C4CCCCC4)SCC(=O)c5ccc(c(c5)O)O

InChi [?]:

InChI=1/C27H27N3O3S/c31-23-14-13-20(15-24(23)32)25(33)17-34-27-29-28-26(30(27)21-10-2-1-3-11-21)16-19-9-6-8-18-7-4-5-12-22(18)19/h4-9,12-15,21,31-32H,1-3,10-11,16-17H2

InChi Info:

AuxInfo=1/0/N:20,19,21,1,2,8,6,7,9,18,22,3,28,29,32,11,24,5,10,27,17,4,30,31,25,12,15,13,14,16,34,33,26,23/E:(2,3)(10,11)/rA:34nCCCCCCCCCCCCNNCNCCCCCCSCCOCCCCCCOO/rB:s1;d2;s3;s4;d1s5;d5;s7;d8;d4s9;s10;s11;d12;s13;d14;s12s15;s16;s17;s18;s19;s20;s17s21;s15;s23;s24;d25;s25;s27;d28;s29;d30;d27s31;s31;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₇N₃O₃S
All Atoms:	61
Heavy Atoms:	34
Chiral Atoms:	0

ZAP Information [?]

Total:	12.0654
Area:	697.678
Solvation:	-5.37658
Coulombic:	-53.7032

Bond Count [?]

All:	38
Single:	27
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	473.588
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	7.64
LogP (Chemaxon):	5.13

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

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Chemical Mix	Source	External ID	Descriptor	Value