Chemical ID: 4569455

CC12c3c(c4ccccc4[nH]3)CCN1C(=O)CN(C2=O)N=Cc5ccc(c(c5)OC)O
Chemical ID:
4569455
Name [?]:
None
SMILES [?]:
CC12c3c(c4ccccc4[nH]3)CCN1C(=O)CN(C2=O)N=Cc5ccc(c(c5)OC)O
InChi [?]:
InChI=1/C23H22N4O4/c1-23-21-16(15-5-3-4-6-17(15)25-21)9-10-26(23)20(29)13-27(22(23)30)24-12-14-7-8-18(28)19(11-14)31-2/h3-8,11-12,25,28H,9-10,13H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,30,7,8,6,9,24,25,12,13,28,22,17,23,5,4,10,26,27,15,3,19,2,21,11,14,18,31,16,20,29/rA:31cCCCCCCCCCCNCCNCOCNCONCCCCCCCOCO/rB:s1;s2;d3;s4;s5;d6;s7;d8;d5s9;s3s10;s4;s12;s2s13;s14;d15;s15;s17;s2s18;d19;s18;w21;s22;s23;d24;s25;d26;d23s27;s27;s29;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C23H22N4O4
All Atoms:31
Heavy Atoms:31
Chiral Atoms:1
ZAP Information [?]
Total:8.21931
Area:576.54
Solvation:-6.19418
Coulombic:-66.3519
Bond Count [?]
All:35
Single:25
Double:10
Rotors:3
Chiral:1
Rigid Segments:4
Chemical Properties
Molecular Weight:418.445
H-Bond Donors:1
H-Bond Acceptors:7
XLogP:2.47
LogP (Chemaxon):2.42

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

ChemicalMix SourceExternal IDDescriptorValue

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical MixSourceExternal IDDescriptorValue