Chemical ID: 6875033

CCOC(=O)c1c(c2c(ncnc2s1)Nc3ccc(cc3)C(=O)[O-])C
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

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Descriptor Annotations

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