Chemical ID: 5979962

Cc1c(cnc2n1nc(c2)c3ccccc3Cl)C(=O)NCC(C)C
Chemical ID:
5979962
Name [?]:
8-(2-chlorophenyl)-N-isobutyl-5-methyl-2,6,7-triazabicyclo[4.3.0]nona-2,4,7,9-tetraene-4-carboxamide
SMILES [?]:
Cc1c(cnc2n1nc(c2)c3ccccc3Cl)C(=O)NCC(C)C
InChi [?]:
InChI=1/C18H19ClN4O/c1-11(2)9-21-18(24)14-10-20-17-8-16(22-23(17)12(14)3)13-6-4-5-7-15(13)19/h4-8,10-11H,9H2,1-3H3,(H,21,24)
InChi Info:
AuxInfo=1/1/N:23,24,1,13,14,12,15,10,21,4,22,2,11,3,16,9,6,18,17,5,20,8,7,19/E:(1,2)/rA:24nCCCCNCNNCCCCCCCCClCONCCCC/rB:s1;d2;s3;d4;s5;s2s6;s7;d8;d6s9;s9;s11;d12;s13;d14;d11s15;s16;s3;d18;s18;s20;s21;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C18H19ClN4O
All Atoms:24
Heavy Atoms:24
Chiral Atoms:0
ZAP Information [?]
Total:10.8364
Area:543.966
Solvation:-2.76274
Coulombic:-32.9055
Bond Count [?]
All:26
Single:18
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:342.823
H-Bond Donors:1
H-Bond Acceptors:2
XLogP:3.43
LogP (Chemaxon):3.65

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Descriptor Annotations

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