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Chemical ID: 6875059
Chemical ID:
6875059
Name [?]:
8-methyl-3-[(4-methyl-2,3,5,6-tetrahydropyrazin-1-yl)carbonylmethyl]-9-phenyl-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-2-one
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)CC(=O)N3CC[NH+](CC3)C)c4ccccc4
InChi [?]:
InChI=1/C20H22N4O2S/c1-14-17(15-6-4-3-5-7-15)18-19(27-14)21-13-24(20(18)26)12-16(25)23-10-8-22(2)9-11-23/h3-7,13H,8-12H2,1-2H3/p+1
InChi Info:
AuxInfo=1/1/N:1,21,25,24,26,23,27,17,19,16,20,12,8,2,22,13,3,4,5,10,7,18,15,9,14,11,6/E:(4,5)(6,7)(8,9)(10,11)/rA:27nCCCCCSNCNCOCCONCCN+CCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;d13;s13;s15;s16;s17;s18;s15s19;s18;s3;s22;d23;s24;d25;d22s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C20H23N4O2S+ |
All Atoms: | 50 |
Heavy Atoms: | 27 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -20.9307 |
Area: | 577.661 |
Solvation: | -35.3722 |
Coulombic: | -7.02015 |
Bond Count [?]
All: | 30 |
Single: | 22 |
Double: | 8 |
Rotors: | 4 |
Chiral: | 0 |
Rigid Segments: | 4 |
Chemical Properties
Molecular Weight: | 383.488 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 4 |
XLogP: | 0.86 |
LogP (Chemaxon): | 1.61 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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