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Chemical ID: 6877150

CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

Chemical ID:

6877150

Name [?]:

(2-chlorophenyl)methyl 2-[7-(3,4-dimethoxyphenyl)-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl]propanoate

SMILES [?]:

CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)c(cs3)c4ccc(c(c4)OC)OC

InChi [?]:

InChI=1/C24H21ClN2O5S/c1-14(24(29)32-11-16-6-4-5-7-18(16)25)27-13-26-22-21(23(27)28)17(12-33-22)15-8-9-19(30-2)20(10-15)31-3/h4-10,12-14H,11H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,33,31,9,10,8,11,25,26,29,6,22,15,2,24,7,21,12,27,28,18,17,19,3,13,16,14,20,4,32,30,5,23/rA:33cCCCOOCCCCCCCClNCNCCCOCCSCCCCCCOCOC/rB:s1;s2;d3;s3;s5;s6;s7;d8;s9;d10;d7s11;s12;s2;s14;d15;s16;d17;s14s18;d19;s18;d21;s17s22;s21;s24;d25;s26;d27;d24s28;s28;s30;s27;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₂₁ClN₂O₅S
All Atoms:	54
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	11.2501
Area:	702.334
Solvation:	-6.30831
Coulombic:	-57.3219

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	8
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	484.953
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	4.17
LogP (Chemaxon):	4.55

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