Chemical ID: 6730223

CCOC(=O)C1=C(Oc2ccc3ccccc3c2C1c4ccc[nH+]c4)N
Chemical ID:
6730223
Name [?]:
None
SMILES [?]:
CCOC(=O)C1=C(Oc2ccc3ccccc3c2C1c4ccc[nH+]c4)N
InChi [?]:
InChI=1/C21H18N2O3/c1-2-25-21(24)19-17(14-7-5-11-23-12-14)18-15-8-4-3-6-13(15)9-10-16(18)26-20(19)22/h3-12,17H,2,22H2,1H3/p+1
InChi Info:
AuxInfo=1/1/N:1,2,14,15,22,13,21,16,11,10,23,25,12,20,17,9,19,18,6,7,4,26,24,5,3,8/rA:26cCCOCOCCOCCCCCCCCCCCCCCCN+CN/rB:s1;s2;s3;d4;s4;d6;s7;s8;s9;d10;s11;s12;d13;s14;d15;d12s16;d9s17;s6s18;s19;s20;d21;s22;d23;d20s24;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C21H19N2O3+
All Atoms:45
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:-23.6538
Area:504.698
Solvation:-36.2712
Coulombic:-33.8978
Bond Count [?]
All:29
Single:19
Double:10
Rotors:4
Chiral:0
Rigid Segments:4
Chemical Properties
Molecular Weight:347.387
H-Bond Donors:2
H-Bond Acceptors:4
XLogP:3.94
LogP (Chemaxon):2.97

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Descriptor Annotations

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