ChemicalDetail: Details for an Individual Chemical

Download

Chemical ID: 7430592

COc1cc(ccc1O)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SCc4ccc(cc4)F

Chemical ID:

7430592

Name [?]:

3-[(4-fluorophenyl)methylsulfanyl]-7-(4-hydroxy-3-methoxy-phenyl)-2,4,10-triazabicyclo[4.4.0]deca-2,11-diene-5,9-dione

SMILES [?]:

COc1cc(ccc1O)C2CC(=O)Nc3c2c(=O)[nH]c(n3)SCc4ccc(cc4)F

InChi [?]:

InChI=1/C21H18FN3O4S/c1-29-16-8-12(4-7-15(16)26)14-9-17(27)23-19-18(14)20(28)25-21(24-19)30-10-11-2-5-13(22)6-3-11/h2-8,14,26H,9-10H2,1H3,(H2,23,24,25,27,28)

InChi Info:

AuxInfo=1/1/N:1,25,29,6,26,28,7,4,11,23,24,5,27,10,8,3,12,16,15,17,20,30,14,21,19,9,13,18,2,22/E:(2,3)(5,6)/rA:30cCOCCCCCCOCCCONCCCONCNSCCCCCCCF/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;s10;s11;d12;s12;s14;s10d15;s16;d17;s17;s19;s15d20;s20;s22;s23;s24;d25;s26;d27;d24s28;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₁₈FN₃O₄S
All Atoms:	48
Heavy Atoms:	30
Chiral Atoms:	1

ZAP Information [?]

Total:	8.57251
Area:	614.56
Solvation:	-6.79149
Coulombic:	-72.9351

Bond Count [?]

All:	33
Single:	23
Double:	10
Rotors:	5
Chiral:	0
Rigid Segments:	5

Chemical Properties

Molecular Weight:	427.45
H-Bond Donors:	2
H-Bond Acceptors:	5
XLogP:	1.72
LogP (Chemaxon):	3.84

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