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Chemical ID: 6299995
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 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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