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Chemical ID: 4641939

CC1(Cc2c(c(nc(c2C#N)SC(c3ccccc3)C(=O)O)N4CCOCC4)CO1)C

Chemical ID:

4641939

Name [?]:

2-[(2-cyano-9,9-dimethyl-5-morpholino-8-oxa-4-azabicyclo[4.4.0]deca-1,3,5-trien-3-yl)sulfanyl]-2-phenyl-acetic acid

SMILES [?]:

CC1(Cc2c(c(nc(c2C#N)SC(c3ccccc3)C(=O)O)N4CCOCC4)CO1)C

InChi [?]:

InChI=1/C23H25N3O4S/c1-23(2)12-16-17(13-24)21(31-19(22(27)28)15-6-4-3-5-7-15)25-20(18(16)14-30-23)26-8-10-29-11-9-26/h3-7,19H,8-12,14H2,1-2H3,(H,27,28)

InChi Info:

AuxInfo=1/1/N:1,31,17,16,18,15,19,24,28,25,27,3,10,29,14,4,9,5,13,6,8,20,2,11,7,23,21,22,26,30,12/E:(1,2)(4,5)(6,7)(8,9)(10,11)(27,28)/rA:31cCCCCCCNCCCNSCCCCCCCCOONCCOCCCOC/rB:s1;s2;s3;s4;d5;s6;d7;d4s8;s9;t10;s8;s12;s13;s14;d15;s16;d17;d14s18;s13;d20;s20;s6;s23;s24;s25;s26;s23s27;s5;s2s29;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₅N₃O₄S
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	1

ZAP Information [?]

Total:	10.3363
Area:	620.931
Solvation:	-5.18698
Coulombic:	-60.3102

Bond Count [?]

All:	34
Single:	26
Double:	7
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	439.528
H-Bond Donors:	1
H-Bond Acceptors:	6
XLogP:	2.9
LogP (Chemaxon):	3.93

Name Annotations

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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