Chemical ID: 5258771

CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc(ccc5c4)C)O
Chemical ID:
5258771
Name [?]:
None
SMILES [?]:
CCC1(c2cc-3n(c(=O)c2COC1=O)Cc4c3nc5cc(ccc5c4)C)O
InChi [?]:
InChI=1/C21H18N2O4/c1-3-21(26)15-8-17-18-13(7-12-5-4-11(2)6-16(12)22-18)9-23(17)19(24)14(15)10-27-20(21)25/h4-8,26H,3,9-10H2,1-2H3
InChi Info:
AuxInfo=1/0/N:1,26,2,22,23,20,25,5,15,11,21,24,16,10,4,19,6,17,8,13,3,18,7,9,14,27,12/rA:27cCCCCCCNCOCCOCOCCCNCCCCCCCCO/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;s21;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H18N2O4
All Atoms:27
Heavy Atoms:27
Chiral Atoms:1
ZAP Information [?]
Total:9.51684
Area:536.183
Solvation:-3.88774
Coulombic:-59.3664
Bond Count [?]
All:31
Single:22
Double:9
Rotors:1
Chiral:0
Rigid Segments:2
Chemical Properties
Molecular Weight:362.379
H-Bond Donors:1
H-Bond Acceptors:4
XLogP:1.88
LogP (Chemaxon):2.56

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Descriptor Annotations

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