Chemical ID: 6877091

Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)OC(C)C)c3ccc(cc3)Br
Chemical ID:
6877091
Name [?]:
isopropyl 2-[9-(4-bromophenyl)-8-methyl-2-oxo-7-thia-3,5-diazabicyclo[4.3.0]nona-4,8,10-trien-3-yl]propanoate
SMILES [?]:
Cc1c(c2c(s1)ncn(c2=O)C(C)C(=O)OC(C)C)c3ccc(cc3)Br
InChi [?]:
InChI=1/C19H19BrN2O3S/c1-10(2)25-19(24)11(3)22-9-21-17-16(18(22)23)15(12(4)26-17)13-5-7-14(20)8-6-13/h5-11H,1-4H3
InChi Info:
AuxInfo=1/0/N:18,19,13,1,21,25,22,24,8,17,12,2,20,23,3,4,5,10,14,26,7,9,11,15,16,6/E:(1,2)(5,6)(7,8)/rA:26cCCCCCSNCNCOCCCOOCCCCCCCCCBr/rB:s1;d2;s3;d4;s2s5;s5;d7;s8;s4s9;d10;s9;s12;s12;d14;s14;s16;s17;s17;s3;s20;d21;s22;d23;d20s24;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count
Formula:C19H19BrN2O3S
All Atoms:45
Heavy Atoms:26
Chiral Atoms:1
ZAP Information [?]
Total:12.1132
Area:588.058
Solvation:-2.58827
Coulombic:-42.7423
Bond Count [?]
All:28
Single:20
Double:8
Rotors:5
Chiral:0
Rigid Segments:5
Chemical Properties
Molecular Weight:435.336
H-Bond Donors:0
H-Bond Acceptors:3
XLogP:3.81
LogP (Chemaxon):4.3

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Descriptor Annotations

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