Chemical ID: 6299995

Cc1cc2c(s1)nc(n(c2=O)NC(=O)c3c(cn(n3)C)I)C
Chemical ID:
6299995
Name [?]:
N-(4,8-dimethyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl)-4-iodo-1-methyl-pyrazole-3-carboxamide
SMILES [?]:
Cc1cc2c(s1)nc(n(c2=O)NC(=O)c3c(cn(n3)C)I)C
InChi [?]:
InChI=1/C13H12IN5O2S/c1-6-4-8-12(22-6)15-7(2)19(13(8)21)17-11(20)10-9(14)5-18(3)16-10/h4-5H,1-3H3,(H,17,20)
InChi Info:
AuxInfo=1/1/N:1,22,20,3,17,2,8,4,16,15,13,5,10,21,7,19,12,18,9,14,11,6/rA:22nCCCCCSNCNCONCOCCCNNCIC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;d16;s17;d15s18;s18;s16;s8;/rC:;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C13H12IN5O2S
All Atoms:22
Heavy Atoms:22
Chiral Atoms:0
ZAP Information [?]
Total:10.0327
Area:527.478
Solvation:-3.15429
Coulombic:-41.7002
Bond Count [?]
All:24
Single:17
Double:7
Rotors:3
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:429.237
H-Bond Donors:1
H-Bond Acceptors:3
XLogP:1.53
LogP (Chemaxon):0.83

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