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Chemical ID: 6875033
Chemical ID:
6875033
Name [?]:
4-[(8-ethoxycarbonyl-9-methyl-7-thia-3,5-diazabicyclo[4.3.0]nona-2,4,8,10-tetraen-2-yl)amino]benzoate
SMILES [?]:
CCOC(=O)c1c(c2c(ncnc2s1)Nc3ccc(cc3)C(=O)[O-])C
InChi [?]:
InChI=1/C17H15N3O4S/c1-3-24-17(23)13-9(2)12-14(18-8-19-15(12)25-13)20-11-6-4-10(5-7-11)16(21)22/h4-8H,3H2,1-2H3,(H,21,22)(H,18,19,20)/p-1
InChi Info:
AuxInfo=1/1/N:1,25,2,18,20,17,21,11,7,19,16,8,6,9,13,22,4,10,12,15,23,24,5,3,14/E:(4,5)(6,7)(21,22)/rA:25nCCOCOCCCCNCNCSNCCCCCCCOO-C/rB:s1;s2;s3;d4;s4;d6;s7;s8;d9;s10;d11;d8s12;s6s13;s9;s15;s16;d17;s18;d19;d16s20;s19;d22;s22;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;
Chemical Details
Atom Count
Formula: | C17H14N3O4S- |
All Atoms: | 39 |
Heavy Atoms: | 25 |
Chiral Atoms: | 0 |
ZAP Information [?]
Total: | -30.4783 |
Area: | 554.802 |
Solvation: | -44.3483 |
Coulombic: | -42.3216 |
Bond Count [?]
All: | 27 |
Single: | 18 |
Double: | 9 |
Rotors: | 6 |
Chiral: | 0 |
Rigid Segments: | 5 |
Chemical Properties
Molecular Weight: | 356.377 |
H-Bond Donors: | 1 |
H-Bond Acceptors: | 5 |
XLogP: | 1.76 |
LogP (Chemaxon): | 2.96 |
Name Annotations
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Experimental Annotations
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Descriptor Annotations
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