ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 6148512

Cc1ccccc1N2C(C3C(O2)C(=O)N(C3=O)c4ccc(cc4)Cl)c5cccs5

Chemical ID:

6148512

Name [?]:

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

SMILES [?]:

Cc1ccccc1N2C(C3C(O2)C(=O)N(C3=O)c4ccc(cc4)Cl)c5cccs5

InChi [?]:

InChI=1/C22H17ClN2O3S/c1-13-5-2-3-6-16(13)25-19(17-7-4-12-29-17)18-20(28-25)22(27)24(21(18)26)15-10-8-14(23)9-11-15/h2-12,18-20H,1H3

InChi Info:

AuxInfo=1/0/N:1,4,5,27,3,6,26,20,22,19,23,28,2,21,18,7,25,10,9,11,16,13,24,15,8,17,14,12,29/E:(8,9)(10,11)/rA:29cCCCCCCCNCCCOCONCOCCCCCCClCCCCS/rB:s1;s2;d3;s4;d5;d2s6;s7;s8;s9;s10;s8s11;s11;d13;s13;s10s15;d16;s15;s18;d19;s20;d21;d18s22;s21;s9;d25;s26;d27;s25s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₂H₁₇ClN₂O₃S
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	4

ZAP Information [?]

Total:	9.12864
Area:	577.163
Solvation:	-5.30044
Coulombic:	-31.9738

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	3
Chiral:	0
Rigid Segments:	4

Chemical Properties

Molecular Weight:	424.901
H-Bond Donors:	0
H-Bond Acceptors:	5
XLogP:	3.19
LogP (Chemaxon):	4.62

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