Chemical ID: 5245908

COc1cc(ccc1O)c2c(c(nc3n2c(=N)[nH]n3)C(=O)OC)C(=O)C(=O)OC
Chemical ID:
5245908
Name [?]:
methyl 5-(4-hydroxy-3-methoxy-phenyl)-7-imino-4-(methoxycarbonylformyl)-2,6,8,9-tetrazabicyclo[4.3.0]nona-2,4,9-triene-3-carboxylate
SMILES [?]:
COc1cc(ccc1O)c2c(c(nc3n2c(=N)[nH]n3)C(=O)OC)C(=O)C(=O)OC
InChi [?]:
InChI=1/C17H15N5O7/c1-27-9-6-7(4-5-8(9)23)12-10(13(24)15(26)29-3)11(14(25)28-2)19-17-21-20-16(18)22(12)17/h4-6,23H,1-3H3,(H2,18,20)
InChi Info:
AuxInfo=1/1/N:1,23,29,6,7,4,5,8,3,11,12,10,24,20,26,16,14,17,13,18,19,15,9,25,21,27,2,22,28/rA:29nCOCCCCCCOCCCNCNCNNNCOOCCOCOOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s5;d10;s11;d12;s13;s10s14;s15;w16;s16;d14s18;s12;d20;s20;s22;s11;d24;s24;d26;s26;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C17H15N5O7
All Atoms:29
Heavy Atoms:29
Chiral Atoms:0
ZAP Information [?]
Total:7.46607
Area:563.522
Solvation:-6.62198
Coulombic:-106.564
Bond Count [?]
All:31
Single:21
Double:10
Rotors:7
Chiral:1
Rigid Segments:8
Chemical Properties
Molecular Weight:401.331
H-Bond Donors:2
H-Bond Acceptors:8
XLogP:1.88
LogP (Chemaxon):0.59

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Descriptor Annotations

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