Chemical ID: 4907690

CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(cc5c4)OC)O
Chemical ID:
4907690
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5ccc(cc5c4)OC)O
InChi [?]:
InChI=1/C21H18N2O5/c1-3-21(26)15-8-17-18-12(6-11-7-13(27-2)4-5-16(11)22-18)9-23(17)19(24)14(15)10-28-20(21)25/h4-8,26H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,27,2,21,20,25,23,5,15,11,24,16,22,10,4,19,6,17,8,13,3,18,7,9,14,28,26,12/rA:28cCCCCCCNCOCCOCOCCCNCCCCCCCOCO/rB:s1;s2;s3;s4;d5;s6;s7;d8;d4s8;s10;s11;s3s12;d13;s7;s15;s6s16;d17;s18;s19;d20;s21;d22;d19s23;d16s24;s22;s26;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O5
All Atoms:28
Heavy Atoms:28
Chiral Atoms:1
ZAP Information [?]
Total:8.57635
Area:551.237
Solvation:-5.20458
Coulombic:-65.5946
Bond Count [?]
All:32
Single:23
Double:9
Rotors:2
Chiral:0
Rigid Segments:3
Chemical Properties
Molecular Weight:378.378
H-Bond Donors:1
H-Bond Acceptors:5
XLogP:1.36
LogP (Chemaxon):1.84

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Descriptor Annotations

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