Chemical ID: 6460808

COc1cc(ccc1OCCCC#N)c2cc(c3c4ccccc4ccc3n2)C(=O)O
Chemical ID:
6460808
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OCCCC#N)c2cc(c3c4ccccc4ccc3n2)C(=O)O
InChi [?]:
InChI=1/C25H20N2O4/c1-30-23-14-17(9-11-22(23)31-13-5-4-12-26)21-15-19(25(28)29)24-18-7-3-2-6-16(18)8-10-20(24)27-21/h2-3,6-11,14-15H,4-5,13H2,1H3,(H,28,29)
InChi Info:
AuxInfo=1/1/N:1,22,21,12,11,23,20,25,6,26,7,13,10,4,16,24,5,19,17,27,15,8,3,18,29,14,28,30,31,2,9/E:(28,29)/rA:31nCOCCCCCCOCCCCNCCCCCCCCCCCCCNCOO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;s11;s12;t13;s5;s15;d16;s17;s18;s19;d20;s21;d22;d19s23;s24;d25;d18s26;d15s27;s17;d29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C25H20N2O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:0
ZAP Information [?]
Total:9.44185
Area:644.624
Solvation:-6.67375
Coulombic:-49.821
Bond Count [?]
All:34
Single:22
Double:11
Rotors:7
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:412.437
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:4.61
LogP (Chemaxon):4.54

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Descriptor Annotations

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