Chemical ID: 5125082

c1cc(ccc1C(=O)NC(=O)O)NCc2c(c(=O)cc(o2)CO)O
Chemical ID:
5125082
Name [?]:
[4-[[3-hydroxy-6-(hydroxymethyl)-4-oxo-pyran-2-yl]methylamino]benzoyl]carbamic acid
SMILES [?]:
c1cc(ccc1C(=O)NC(=O)O)NCc2c(c(=O)cc(o2)CO)O
InChi [?]:
InChI=1/C15H14N2O7/c18-7-10-5-11(19)13(20)12(24-10)6-16-9-3-1-8(2-4-9)14(21)17-15(22)23/h1-5,16,18,20H,6-7H2,(H,17,21)(H,22,23)
InChi Info:
AuxInfo=1/1/N:1,5,2,4,19,14,22,6,3,20,17,15,16,7,10,13,9,23,18,24,8,11,12,21/E:(1,2)(3,4)(22,23)/rA:24nCCCCCCCONCOONCCCCOCCOCOO/rB:s1;d2;s3;d4;d1s5;s6;d7;s7;s9;d10;s10;s3;s13;s14;d15;s16;d17;s17;d19;s15s20;s20;s22;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C15H14N2O7
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:6.16207
Area:546.423
Solvation:-7.4985
Coulombic:-107.521
Bond Count [?]
All:25
Single:17
Double:8
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:334.281
H-Bond Donors:5
H-Bond Acceptors:8
XLogP:0.94
LogP (Chemaxon):0.41

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