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Chemical ID: 6897927
Chemical ID:
6897927
Name [?]:
2-(7,8-dimethyl-5-oxo-9-thia-2,4-diazabicyclo[4.3.0]nona-2,7,10-trien-4-yl)-N-phenyl-propanamide
SMILES [?]:
Cc1c(sc2c1c(=O)n(cn2)C(C)C(=O)Nc3ccccc3)C
InChi [?]:
InChI=1/C17H17N3O2S/c1-10-12(3)23-16-14(10)17(22)20(9-18-16)11(2)15(21)19-13-7-5-4-6-8-13/h4-9,11H,1-3H3,(H,19,21)
InChi Info:
AuxInfo=1/1/N:1,13,23,20,19,21,18,22,10,2,12,3,17,6,14,5,7,11,16,9,15,8,4/E:(5,6)(7,8)/rA:23cCCCSCCCONCNCCCONCCCCCCC/rB:s1;d2;s3;s4;s2d5;s6;d7;s7;s9;s5d10;s9;s12;s12;d14;s14;s16;s17;d18;s19;d20;d17s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H17N3O2S |
All Atoms: | 40 |
Heavy Atoms: | 23 |
Chiral Atoms: | 1 |
ZAP Information [?]
Total: | 10.0487 |
Area: | 514.887 |
Solvation: | -2.82351 |
Coulombic: | -43.5065 |
Bond Count [?]
All: | 25 |
Single: | 17 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 327.402 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 3 |
XLogP: | 1.45 |
LogP (Chemaxon): | 3.05 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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