ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7356346

Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)c5ccccc5

Chemical ID:

7356346

Name [?]:

[2-oxo-2-(4-phenylphenyl)-ethyl] 8-methyl-6-phenyl-4-thia-6,7-diazabicyclo[3.3.0]octa-2,7,9-triene-3-carboxylate

SMILES [?]:

Cc1c2cc(sc2n(n1)c3ccccc3)C(=O)OCC(=O)c4ccc(cc4)c5ccccc5

InChi [?]:

InChI=1/C27H20N2O3S/c1-18-23-16-25(33-26(23)29(28-18)22-10-6-3-7-11-22)27(31)32-17-24(30)21-14-12-20(13-15-21)19-8-4-2-5-9-19/h2-16H,17H2,1H3

InChi Info:

AuxInfo=1/0/N:1,31,13,30,32,12,14,29,33,11,15,24,26,23,27,4,19,2,28,25,22,10,3,20,5,7,16,9,8,21,17,18,6/E:(4,5)(6,7)(8,9)(10,11)(12,13)(14,15)/rA:33nCCCCCSCNNCCCCCCCOOCCOCCCCCCCCCCCC/rB:s1;s2;s3;d4;s5;d3s6;s7;d2s8;s8;s10;d11;s12;d13;d10s14;s5;d16;s16;s18;s19;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;d29;s30;d31;d28s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₇H₂₀N₂O₃S
All Atoms:	53
Heavy Atoms:	33
Chiral Atoms:	0

ZAP Information [?]

Total:	13.0703
Area:	707.695
Solvation:	-4.62204
Coulombic:	-36.0279

Bond Count [?]

All:	37
Single:	23
Double:	14
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	452.525
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.8
LogP (Chemaxon):	5.46

Name Annotations

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

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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

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