Chemical ID: 6467239

COc1cc(ccc1OCC#N)C=NNC(=O)c2cc3c4ccccc4ccc3o2
Chemical ID:
6467239
Name [?]:
None
SMILES [?]:
COc1cc(ccc1OCC#N)C=NNC(=O)c2cc3c4ccccc4ccc3o2
InChi [?]:
InChI=1/C23H17N3O4/c1-28-21-12-15(6-8-20(21)29-11-10-24)14-25-26-23(27)22-13-18-17-5-3-2-4-16(17)7-9-19(18)30-22/h2-9,12-14H,11H2,1H3,(H,26,27)
InChi Info:
AuxInfo=1/1/N:1,24,23,25,22,6,27,7,28,11,10,4,19,13,5,26,21,20,29,8,3,18,16,12,14,15,17,2,9,30/rA:30nCOCCCCCCOCCNCNNCOCCCCCCCCCCCCO/rB:s1;s2;s3;d4;s5;d6;d3s7;s8;s9;s10;t11;s5;w13;s14;s15;d16;s16;d18;s19;s20;s21;d22;s23;d24;d21s25;s26;d27;d20s28;s18s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H17N3O4
All Atoms:30
Heavy Atoms:30
Chiral Atoms:0
ZAP Information [?]
Total:8.83421
Area:639.566
Solvation:-7.15495
Coulombic:-46.5208
Bond Count [?]
All:33
Single:21
Double:11
Rotors:7
Chiral:1
Rigid Segments:6
Chemical Properties
Molecular Weight:399.399
H-Bond Donors:1
H-Bond Acceptors:6
XLogP:4.37
LogP (Chemaxon):3.96

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