Chemical ID: 4554710

Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc4c(c3)OCCO4
Chemical ID:
4554710
Name [?]:
4-[4-(2,5-dioxabicyclo[4.4.0]deca-7,9,11-trien-8-yl)-5-methyl-1H-pyrazol-3-yl]benzene-1,3-diol
SMILES [?]:
Cc1c(c(n[nH]1)c2ccc(cc2O)O)c3ccc4c(c3)OCCO4
InChi [?]:
InChI=1/C18H16N2O4/c1-10-17(11-2-5-15-16(8-11)24-7-6-23-15)18(20-19-10)13-4-3-12(21)9-14(13)22/h2-5,8-9,21-22H,6-7H2,1H3,(H,19,20)
InChi Info:
AuxInfo=1/1/N:1,16,9,8,17,23,22,20,11,2,15,10,7,12,18,19,3,4,6,5,14,13,24,21/rA:24nCCCCNNCCCCCCOOCCCCCCOCCO/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s9;d10;d7s11;s12;s10;s3;s15;d16;s17;d18;d15s19;s19;s21;s22;s18s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H16N2O4
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:7.38032
Area:501.457
Solvation:-5.15611
Coulombic:-57.7267
Bond Count [?]
All:27
Single:19
Double:8
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:324.331
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.55
LogP (Chemaxon):2.9

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Descriptor Annotations

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