ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 4103999

CC1=C(C(n2c(=O)c(=Cc3ccc(o3)[N+](=O)[O-])sc2=N1)c4cc(ccc4OC)Cl)C(=O)OC

Chemical ID:

4103999

Name [?]:

methyl 2-(5-chloro-2-methoxy-phenyl)-4-methyl-8-[(5-nitro-2-furyl)methylene]-9-oxo-7-thia-1,5-diazabicyclo[4.3.0]nona-3,5-diene-3-carboxylate

SMILES [?]:

CC1=C(C(n2c(=O)c(=Cc3ccc(o3)[N+](=O)[O-])sc2=N1)c4cc(ccc4OC)Cl)C(=O)OC

InChi [?]:

InChI=1/C21H16ClN3O7S/c1-10-17(20(27)31-3)18(13-8-11(22)4-6-14(13)30-2)24-19(26)15(33-21(24)23-10)9-12-5-7-16(32-12)25(28)29/h4-9,18H,1-3H3

InChi Info:

AuxInfo=1/0/N:1,28,33,24,11,25,12,22,9,2,23,10,21,26,8,13,3,4,6,30,19,29,20,5,15,7,31,16,17,27,32,14,18/E:(28,29)/CRV:25.5/rA:33cCCCCNCOCCCCCCON+OO-SCNCCCCCCOCClCOOC/rB:s1;d2;s3;s4;s5;d6;s6;w8;s9;d10;s11;d12;s10s13;s13;d15;s15;s8;s5s18;s2d19;s4;s21;d22;s23;d24;d21s25;s26;s27;s23;s3;d30;s30;s32;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₆ClN₃O₇S
All Atoms:	33
Heavy Atoms:	33
Chiral Atoms:	1

ZAP Information [?]

Total:	3.34898
Area:	624.748
Solvation:	-12.2697
Coulombic:	-68.0348

Bond Count [?]

All:	36
Single:	25
Double:	11
Rotors:	6
Chiral:	1
Rigid Segments:	7

Chemical Properties

Molecular Weight:	489.886
H-Bond Donors:	0
H-Bond Acceptors:	8
XLogP:	2.41
LogP (Chemaxon):	2.98

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