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Chemical ID: 6886597

CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

Chemical ID:

6886597

Name [?]:

benzyl 2-[7-(4-methoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate

SMILES [?]:

CC(C(=O)OCc1ccccc1)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)OC

InChi [?]:

InChI=1/C23H20N2O4S/c1-15(23(27)29-12-16-6-4-3-5-7-16)25-14-24-21-20(22(25)26)19(13-30-21)17-8-10-18(28-2)11-9-17/h3-11,13-15H,12H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,30,10,9,11,8,12,24,28,25,27,6,21,14,2,7,23,26,20,17,16,18,3,15,13,19,4,29,5,22/E:(4,5)(6,7)(8,9)(10,11)/rA:30cCCCOOCCCCCCCNCNCCCOCCSCCCCCCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s2;s13;d14;s15;d16;s13s17;d18;s17;d20;s16s21;s20;s23;d24;s25;d26;d23s27;s26;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₂₀N₂O₄S
All Atoms:	50
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	11.5091
Area:	640.228
Solvation:	-4.49655
Coulombic:	-50.7348

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	7
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	420.482
H-Bond Donors:	0
H-Bond Acceptors:	4
XLogP:	3.9
LogP (Chemaxon):	4.28

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