ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4155973

CC(C(=O)OCc1ccccc1Cl)n2cnc3c(c2=O)c(cs3)c4ccc(cc4)Cl

Chemical ID:

4155973

Name [?]:

(2-chlorophenyl)methyl 2-[7-(4-chlorophenyl)-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(cc4)Cl

InChi [?]:

InChI=1/C22H16Cl2N2O3S/c1-13(22(28)29-10-15-4-2-3-5-18(15)24)26-12-25-20-19(21(26)27)17(11-30-20)14-6-8-16(23)9-7-14/h2-9,11-13H,10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,9,10,8,11,25,29,26,28,6,22,15,2,24,7,27,21,12,18,17,19,3,30,13,16,14,20,4,5,23/E:(6,7)(8,9)/rA:30cCCCOOCCCCCCCClNCNCCCOCCSCCCCCCCl/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;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₆Cl₂N₂O₃S
All Atoms:	30
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	13.898
Area:	665.795
Solvation:	-2.74692
Coulombic:	-45.18

Bond Count [?]

All:	33
Single:	22
Double:	11
Rotors:	6
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	459.346
H-Bond Donors:	0
H-Bond Acceptors:	3
XLogP:	5.23
LogP (Chemaxon):	5.57

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