Chemical ID: 4581112

COc1ccc(c(c1)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3)OC
Chemical ID:
4581112
Name [?]:
None
SMILES [?]:
COc1ccc(c(c1)c2c3c(cc(n2)C(=O)OC)c4ccccc4[nH]3)OC
InChi [?]:
InChI=1/C21H18N2O4/c1-25-12-8-9-18(26-2)15(10-12)20-19-14(11-17(23-20)21(24)27-3)13-6-4-5-7-16(13)22-19/h4-11,22H,1-3H3
InChi Info:
AuxInfo=1/0/N:1,27,18,21,22,20,23,4,5,8,12,3,19,11,7,24,13,6,10,9,15,25,14,16,2,26,17/rA:27nCOCCCCCCCCCCCNCOOCCCCCCCNOC/rB:s1;s2;s3;d4;s5;d6;d3s7;s7;s9;d10;s11;d12;d9s13;s13;d15;s15;s17;s11;s19;d20;s21;d22;d19s23;s10s24;s6;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:0
ZAP Information [?]
Total:8.7208
Area:568.754
Solvation:-5.49806
Coulombic:-51.5761
Bond Count [?]
All:30
Single:20
Double:10
Rotors:5
Chiral:0
Rigid Segments:6
Chemical Properties
Molecular Weight:362.379
H-Bond Donors:0
H-Bond Acceptors:4
XLogP:4.16
LogP (Chemaxon):4.06

Name Annotations

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Descriptor Annotations

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