Chemical ID: 7218137

CCCC(C)Oc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)[O-])C
Chemical ID:
7218137
Name [?]:
2-methyl-4-[4-(1-methylbutoxy)phenyl]-1,5,9-triazabicyclo[4.3.0]nona-2,4,6,8-tetraene-8-carboxylate
SMILES [?]:
CCCC(C)Oc1ccc(cc1)c2cc(n3c(n2)cc(n3)C(=O)[O-])C
InChi [?]:
InChI=1/C19H21N3O3/c1-4-5-13(3)25-15-8-6-14(7-9-15)16-10-12(2)22-18(20-16)11-17(21-22)19(23)24/h6-11,13H,4-5H2,1-3H3,(H,23,24)/p-1
InChi Info:
AuxInfo=1/1/N:1,25,5,2,3,9,11,8,12,14,19,15,4,10,7,13,20,17,22,18,21,16,23,24,6/E:(6,7)(8,9)(23,24)/rA:25cCCCCCOCCCCCCCCCNCNCCNCOO-C/rB:s1;s2;s3;s4;s4;s6;s7;d8;s9;d10;d7s11;s10;s13;d14;s15;s16;d13s17;d17;s19;s16d20;s20;d22;s22;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H20N3O3-
All Atoms:45
Heavy Atoms:25
Chiral Atoms:1
ZAP Information [?]
Total:-30.7865
Area:566.535
Solvation:-44.9499
Coulombic:-20.7046
Bond Count [?]
All:27
Single:19
Double:8
Rotors:6
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:338.381
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.18
LogP (Chemaxon):4.02

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Descriptor Annotations

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