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Chemical ID: 4893575

Cc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5

Chemical ID:

4893575

Name [?]:

7-(m-tolyl)-3-phenyl-2-(2-thienyl)-4-oxa-3,7-diazabicyclo[3.3.0]octane-6,8-dione

SMILES [?]:

Cc1cccc(c1)N2C(=O)C3C(N(OC3C2=O)c4ccccc4)c5cccs5

InChi [?]:

InChI=1/C22H18N2O3S/c1-14-7-5-10-16(13-14)23-21(25)18-19(17-11-6-12-28-17)24(27-20(18)22(23)26)15-8-3-2-4-9-15/h2-13,18-20H,1H3

InChi Info:

AuxInfo=1/0/N:1,21,20,22,4,26,3,19,23,5,25,27,7,2,18,6,24,11,12,15,9,16,8,13,10,17,14,28/E:(3,4)(8,9)/rA:28cCCCCCCCNCOCCNOCCOCCCCCCCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s6;s8;d9;s9;s11;s12;s13;s11s14;s8s15;d16;s13;s18;d19;s20;d21;d18s22;s12;d24;s25;d26;s24s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₈N₂O₃S
All Atoms:	28
Heavy Atoms:	28
Chiral Atoms:	4

ZAP Information [?]

Total:	8.88056
Area:	548.751
Solvation:	-4.8382
Coulombic:	-32.2476

Bond Count [?]

All:	32
Single:	22
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	390.456
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	2.78
LogP (Chemaxon):	4.11

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

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

Chemical Mix	Source	External ID	Descriptor	Value